Publications

Publications#

2025#

  • Jie-Cheng Chen, Joshua Leveillee, Chris G Van de Walle, and Feliciano Giustino. Design of high-mobility p-type GaN via the piezomobility tensor. Phys. Rev. Mater., 9(8):084602, 2025. doi:10.1103/z22d-vlvc.

  • Sieun Chae, Seungmin Lee, Anna Park, MK Senevirathna, Yufan Feng, Venkanna Kanneboina, Viet-Anh Ha, Yaoqiao Hu, Chaojie Du, Matthew Barone, and others. Controlling the p-type conductivity of α-SnO thin films by potassium doping. APL Mater., 2025. doi:10.1063/5.0288742.

  • Viet-Anh Ha, Sabyasachi Tiwari, and Feliciano Giustino. Ultrahigh hole mobility in monolayer WSe₂ enabled by spin-orbit suppression of intervalley scattering. Nano Lett., 25(39):14304, 2025. doi:10.1021/acs.nanolett.5c03258.

  • Feliciano Giustino. Seeing crystals of polarons in organic materials. Nat. Nanotechnol., 2025. doi:10.1038/s41565-025-02028-6.

  • Amanda Wang, Nick Pant, Woncheol Lee, Jie-Cheng Chen, Feliciano Giustino, and Emmanouil Kioupakis. Electron mobility in AlN from first principles. Appl. Phys. Lett., 127(7):072110, 2025. doi:10.1063/5.0284819.

  • Wooil Yang, Sabyasachi Tiwari, Feliciano Giustino, and Young-Woo Son. First-principles electron-phonon interactions with self-consistent Hubbard interaction: Application to transparent conducting oxides. Phys. Rev. B, 112(7):075203, 2025. doi:10.1103/w2y5-rl8s.

  • Joseph E Dill, Jonah Shoemaker, Kazuki Nomoto, Jimy Encomendero, Zexuan Zhang, Chuan FC Chang, Jie-Cheng Chen, Feliciano Giustino, Stephen Goodnick, Debdeep Jena, and others. Velocity-field measurements in a GaN/AlN two-dimensional hole gas. Appl. Phys. Lett., 2025. doi:10.1063/5.0276423.

  • Yanxing Li, Chuqiao Shi, Fan Zhang, Xiaohui Liu, Yuan Xue, Viet-Anh Ha, Qiang Gao, Chengye Dong, Yu-Chuan Lin, Luke N Holtzman, and others. Robust supermoiré pattern in large-angle single-twist bilayers. Nat. Phys., pages 1, 2025. doi:10.1038/s41567-025-02914-9.

2024#

  • Jon Lafuente-Bartolome, Chao Lian, and Feliciano Giustino. Topological polarons in halide perovskites. Proc. Natl. Acad. Sci. U.S.A., 121(21):e2318151121, 2024. doi:10.1073/pnas.231815112.

  • Zhenbang Dai and Feliciano Giustino. Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide. Proc. Natl. Acad. Sci. U.S.A., 121(48):e2414203121, 2024. doi:10.1073/pnas.2414203121.

  • Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome, and Feliciano Giustino. Theory of excitonic polarons: From models to first-principles calculations. Phys. Rev. B, 109(4):045202, 2024. doi:10.1103/physrevb.109.045202.

  • Sabyasachi Tiwari, Emmanouil Kioupakis, José Menendez, and Feliciano Giustino. Unified theory of optical absorption and luminescence including both direct and phonon-assisted processes. Phys. Rev. B, 109(19):195127, 2024. doi:10.1103/PhysRevB.109.195127.

  • Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome, and Feliciano Giustino. Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings. Phys. Rev. Lett., 132(3):036902, 2024. doi:10.1103/physrevlett.132.036902.

  • Viet-Anh Ha and Feliciano Giustino. High-throughput screening of 2D materials identifies p-type monolayer WS₂ as potential ultra-high mobility semiconductor. npj Comput. Mater., 10(1):229, 2024. doi:10.1038/s41524-024-01417-0.

  • Yanxing Li, Fan Zhang, Viet-Anh Ha, Yu-Chuan Lin, Chengye Dong, Qiang Gao, Zhida Liu, Xiaohui Liu, Sae Hee Ryu, Hyunsue Kim, and others. Tuning commensurability in twisted van der Waals bilayers. Nature, 625(7995):494, 2024. doi:10.1038/s41586-023-06904-w.

  • Amanda Wang, Kyle Bushick, Nick Pant, Woncheol Lee, Xiao Zhang, Joshua Leveillee, Feliciano Giustino, Samuel Poncé, and Emmanouil Kioupakis. Electron mobility of SnO₂ from first principles. Appl. Phys. Lett., 2024. doi:10.1063/5.0198885.

  • Bruno Cucco, Joshua Leveillee, Viet-Anh Ha, Jacky Even, Mikaël Kepenekian, Feliciano Giustino, and George Volonakis. Intrinsic limits of charge carrier mobilities in layered halide perovskites. PRX Energy, 3(2):023012, 2024. doi:10.1103/PRXEnergy.3.023012.

  • Luigi Ranalli, Carla Verdi, Marios Zacharias, Jacky Even, Feliciano Giustino, and Cesare Franchini. Electron mobilities in SrTiO₃ and KTaO₃: Role of phonon anharmonicity, mass renormalization, and disorder. Phys. Rev. Mater., 8(10):104603, 2024. doi:10.1103/PhysRevMaterials.8.104603.

  • Anubhab Haldar, Quentin Clark, Marios Zacharias, Feliciano Giustino, and Sahar Sharifzadeh. Machine learning electron-phonon interactions in two-dimensional semiconducting materials: The case of zero-point renormalization. Phys. Rev. Mater., 8(10):L101001, 2024. doi:10.1103/PhysRevMaterials.8.L101001.

2023#

  • Hyungjun Lee, Samuel Poncé, Kyle Bushick, Samad Hajinazar, Jon Lafuente-Bartolome, Joshua Leveillee, Chao Lian, Jae-Mo Lihm, Francesco Macheda, Hitoshi Mori, and others. Electron-phonon physics from first principles using the EPW code. npj Comput. Mater., 9(1):156, 2023. doi:10.1038/s41524-023-01107-3.

  • Marios Zacharias, George Volonakis, Feliciano Giustino, and Jacky Even. Anharmonic lattice dynamics via the special displacement method. Phys. Rev. B, 108(3):035155, 2023. doi:10.1038/s41524-023-01089-2.

  • Joshua Leveillee, Xiao Zhang, Emmanouil Kioupakis, and Feliciano Giustino. Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering. Phys. Rev. B, 107(12):125207, 2023. doi:10.1103/PhysRevB.107.125207.

  • Hwijong Lee, Yuanyuan Zhou, Sungyeb Jung, Hongze Li, Zhe Cheng, Jiaming He, Jie Chen, Peter Sokalski, Andrei Dolocan, Raluca Gearba-Dolocan, and others. High-pressure synthesis and thermal conductivity of semimetallic θ-tantalum nitride. Adv. Funct. Mater., 33(17):2212957, 2023. doi:10.1002/adfm.202212957.

  • Weng Hong Sio and Feliciano Giustino. Polarons in two-dimensional atomic crystals. Nat. Phys., 19(5):629, 2023. doi:10.1038/s41567-023-01953-4.

  • Marios Zacharias, George Volonakis, Feliciano Giustino, and Jacky Even. Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites. npj Comput. Mater., 9(1):153, 2023. doi:10.1038/s41524-023-01089-2.

  • Mir Mohammad Sadeghi, Yajie Huang, Chao Lian, Feliciano Giustino, Emanuel Tutuc, Allan H MacDonald, Takashi Taniguchi, Kenji Watanabe, and Li Shi. Tunable electron-flexural phonon interaction in graphene heterostructures. Nature, 617(7960):282, 2023. doi:10.1038/s41586-023-05879-y.

2022#

  • Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio, Idoia G Gurtubay, Asier Eiguren, and Feliciano Giustino. Unified approach to polarons and phonon-induced band structure renormalization. Phys. Rev. Lett., 129(7):076402, 2022. doi:10.1103/PhysRevLett.129.076402.

  • Viet-Anh Ha, Hyungjun Lee, and Feliciano Giustino. CeTaN₃ and CeNbN₃: Prospective nitride perovskites with optimal photovoltaic band gaps. Chem. Mater., 34(5):2107, 2022. doi:10.1021/acs.chemmater.1c03503.

  • Kevin Hurlbutt, Feliciano Giustino, George Volonakis, and Mauro Pasta. Origin of the high specific capacity in sodium manganese hexacyanomanganate. Chem. Mater., 34(10):4336, 2022. doi:10.1021/acs.chemmater.1c04167.

  • Nikolaus Kandolf, Carla Verdi, and Feliciano Giustino. Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancement. Phys. Rev. B, 105(8):085148, 2022. doi:10.1103/PhysRevB.105.085148.

  • Weng Hong Sio and Feliciano Giustino. Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials. Phys. Rev. B, 105(11):115414, 2022. doi:10.1103/PhysRevB.105.115414.

  • Xiao Zhang, Guangsha Shi, Joshua A Leveillee, Feliciano Giustino, and Emmanouil Kioupakis. Ab initio theory of free-carrier absorption in semiconductors. Phys. Rev. B, 106(20):205203, 2022. doi:10.1103/PhysRevB.106.205203.

  • Joshua Leveillee, Samuel Poncé, Nicholas L Adamski, Chris G Van de Walle, and Feliciano Giustino. Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN₂ and MgSiN₂. Appl. Phys. Lett., 2022. doi:10.1063/5.0092709.

  • Chao-Sheng Lian, Christoph Heil, Xiaoyu Liu, Chen Si, Feliciano Giustino, and Wenhui Duan. Intrinsic and doping-enhanced superconductivity in monolayer 1H-TaS₂: Critical role of charge ordering and spin-orbit coupling. Phys. Rev. B, 105(18):L180505, 2022. doi:10.1103/PhysRevB.105.L180505.

  • Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio, Idoia G Gurtubay, Asier Eiguren, and Feliciano Giustino. \textot Ab initio self-consistent many-body theory of polarons at all couplings. Phys. Rev. B, 106(7):075119, 2022. doi:10.1103/PhysRevB.106.075119.

2021#

  • Martin Schlipf and Feliciano Giustino. Dynamic Rashba-Dresselhaus effect. Phys. Rev. Lett., 127(23):237601, 2021. doi:10.1103/PhysRevLett.127.237601.

  • Feliciano Giustino, Jin Hong Lee, Felix Trier, Manuel Bibes, Stephen M Winter, Roser Valentí, Young-Woo Son, Louis Taillefer, Christoph Heil, Adriana I Figueroa, and others. The 2021 quantum materials roadmap. J. Phys.: Mater., 3(4):042006, 2021. doi:10.1088/2515-7639/abb74e.

  • Murali Gedda, Emre Yengel, Hendrik Faber, Fabian Paulus, Joshua A Kreß, Ming-Chun Tang, Siyuan Zhang, Christina A Hacker, Prashant Kumar, Dipti R Naphade, and others. Ruddlesden-Popper-phase hybrid halide perovskite/small-molecule organic blend memory transistors. Adv. Mater., 33(7):2003137, 2021. doi:https://doi.org/10.1002/adma.202003137.

  • Laura Schade, Suhas Mahesh, George Volonakis, Marios Zacharias, Bernard Wenger, Felix Schmidt, Sameer Vajjala Kesava, Dharmalingam Prabhakaran, Mojtaba Abdi-Jalebi, Markus Lenz, and others. Crystallographic, optical, and electronic properties of the Cs₂AgBi₁₋ₓInₓBr₆ double perovskite: Understanding the fundamental photovoltaic efficiency challenges. ACS En. Lett., 6(3):1073, 2021. doi:10.1021/acsenergylett.0c02524.

  • Nourdine Zibouche, Martin Schlipf, and Feliciano Giustino. GW band structure of monolayer MoS₂ using the SternheimerGW method and effect of dielectric environment. Phys. Rev. B, 103(12):125401, 2021. doi:10.1103/PhysRevB.103.125401.

  • Mengke Liu, Joshua Leveillee, Shuangzan Lu, Jia Yu, Hyunsue Kim, Cheng Tian, Youguo Shi, Keji Lai, Chendong Zhang, Feliciano Giustino, and others. Monolayer 1T-NbSe₂ as a 2D-correlated magnetic insulator. Sci. Adv., 7(47):eabi6339, 2021. doi:10.1126/sciadv.abi6339.

  • Chelsea Q Xia, Jiali Peng, Samuel Poncé, Jay B Patel, Adam D Wright, Timothy W Crothers, Mathias Uller Rothmann, Juliane Borchert, Rebecca L Milot, Hans Kraus, and others. Limits to electrical mobility in lead-halide perovskite semiconductors. J. Phys. Chem. Lett., 12(14):3607, 2021. doi:10.1021/acs.jpclett.1c00619.

  • Tianlun Allan Huang, Marios Zacharias, D Kirk Lewis, Feliciano Giustino, and Sahar Sharifzadeh. Exciton-phonon interactions in monolayer germanium selenide from first principles. J. Phys. Chem. Lett., 12(15):3802, 2021. doi:10.1021/acs.jpclett.1c00264.

  • Joshua Leveillee, George Volonakis, and Feliciano Giustino. Phonon-limited mobility and electron-phonon coupling in lead-free halide double perovskites. J. Phys. Chem. Lett., 12(18):4474, 2021. doi:10.1021/acs.jpclett.1c00841.

  • Samuel Poncé, Francesco Macheda, Elena Roxana Margine, Nicola Marzari, Nicola Bonini, and Feliciano Giustino. First-principles predictions of Hall and drift mobilities in semiconductors. Phys. Rev. Res., 3(4):043022, 2021. doi:10.1103/physrevresearch.3.043022.

  • Sai Mu, Andrew JE Rowberg, Joshua Leveillee, Feliciano Giustino, and Chris G Van de Walle. First-principles study of electron transport in ScN. Phys. Rev. B, 104(7):075118, 2021. doi:10.1103/physrevb.104.075118.

  • Kevin Hurlbutt, Feliciano Giustino, Mauro Pasta, and George Volonakis. Electronic structure and electron-transport properties of three metal hexacyanoferrates. Chem. Mater., 33(17):7067, 2021. doi:10.1021/acs.chemmater.1c04167.

  • Chelsea Q Xia, Samuel Poncé, Jiali Peng, Aleksander M Ulatowski, Jay B Patel, Adam D Wright, Rebecca L Milot, Hans Kraus, Qianqian Lin, Laura M Herz, and others. Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI₃ single-crystal and polycrystalline perovskites. J. Phys.: Mater., 4(4):044017, 2021. doi:10.1088/2515-7639/ac22b9.

  • Viet-Anh Ha, George Volonakis, Hyungjun Lee, Marios Zacharias, and Feliciano Giustino. Quasiparticle band structure and phonon-induced band gap renormalization of the lead-free halide double perovskite Cs₂InAgCl₆. J. Phys. Chem. C, 125(39):21689, 2021. doi:10.1021/acs.jpcc.1c06542.

  • Marios Zacharias, Hélène Seiler, Fabio Caruso, Daniela Zahn, Feliciano Giustino, Pantelis C Kelires, and Ralph Ernstorfer. Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids. Phys. Rev. Lett., 127(20):207401, 2021. doi:10.1103/PhysRevLett.127.207401.

  • Marios Zacharias, Hélène Seiler, Fabio Caruso, Daniela Zahn, Feliciano Giustino, Pantelis C Kelires, and Ralph Ernstorfer. Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials. Phys. Rev. B, 104(20):205109, 2021. doi:10.1103/physrevb.104.205109.

2020#

  • Samuel Poncé, Wenbin Li, Sven Reichardt, and Feliciano Giustino. First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials. Rep. Prog. Phys., 83(3):036501, 2020. doi:10.1088/1361-6633/ab6a43.

  • Martin Schlipf, Henry Lambert, Nourdine Zibouche, and Feliciano Giustino. SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states. Comp. Phys. Commun., 247:106856, 2020. doi:10.1016/j.cpc.2019.07.019.

  • Marios Zacharias and Feliciano Giustino. Theory of the special displacement method for electronic structure calculations at finite temperature. Phys. Rev. Res., 2(1):013357, 2020. doi:10.1103/PhysRevResearch.2.013357.

  • Wenbin Li and Feliciano Giustino. Many-body renormalization of the electron effective mass of InSe. Phys. Rev. B, 101(3):035201, 2020. doi:10.1103/PhysRevB.101.035201.

  • M-A Husanu, Lorenzo Vistoli, Carla Verdi, Anke Sander, Vincent Garcia, Julien Rault, Federico Bisti, Leonid L Lev, Thorsten Schmitt, Feliciano Giustino, and others. Electron-polaron dichotomy of charge carriers in perovskite oxides. Commun. Phys., 3(1):62, 2020. doi:10.1038/s42005-020-0330-6.

  • Hari Paudyal, Samuel Poncé, Feliciano Giustino, and Elena R Margine. Superconducting properties of MoTe₂ from ab initio anisotropic Migdal-Eliashberg theory. Phys. Rev. B, 101(21):214515, 2020. doi:10.1103/PhysRevB.101.214515.

  • Samuel Poncé and Feliciano Giustino. Structural, electronic, elastic, power, and transport properties of β-Ga₂O₃ from first principles. Phys. Rev. Res., 2(3):033102, 2020. doi:10.1103/PhysRevResearch.2.033102.

  • Nicholas B. Brookes, Davide Betto, Kun Cao, Yi Lu, Kurt Kummer, and Feliciano Giustino. Spin waves in metallic iron and nickel measured by soft X-ray resonant inelastic scattering. Phys. Rev. B, 102(6):064412, 2020. doi:10.1103/PhysRevB.102.064412.

  • Adam D Wright, George Volonakis, Juliane Borchert, Christopher L Davies, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Intrinsic quantum confinement in formamidinium lead triiodide perovskite. Nat. Mater., 19(11):1201, 2020. doi:https://doi.org/10.1038/s41563-020-0774-9.

  • Francesco Macheda, Samuel Poncé, Feliciano Giustino, and Nicola Bonini. Theory and computation of Hall scattering factor in graphene. Nano Lett., 20(12):8861, 2020. doi:10.1021/acs.nanolett.0c03874.

2019#

  • Weng Hong Sio, Carla Verdi, Samuel Poncé, and Feliciano Giustino. Polarons from first principles, without supercells. Phys. Rev. Lett., 122(24):246403, 2019. doi:10.1103/PhysRevLett.122.246403.

  • Samuel Poncé, Martin Schlipf, and Feliciano Giustino. Origin of low carrier mobilities in halide perovskites. ACS En. Lett,, 4(2):456, 2019. doi:10.1021/acsenergylett.8b02346.

  • Wenbin Li, Samuel Poncé, and Feliciano Giustino. Dimensional crossover in the carrier mobility of two-dimensional semiconductors: The case of InSe. Nano Lett., 19(3):1774, 2019. doi:10.1021/acs.nanolett.8b04799.

  • Christopher Trainer, Chi M Yim, Christoph Heil, Feliciano Giustino, Dorina Croitori, Vladimir Tsurkan, Alois Loidl, Efrain E Rodriguez, Chris Stock, and Peter Wahl. Manipulating surface magnetic order in iron telluride. Sci. Adv., 5(3):eaav3478, 2019. doi:10.1126/sciadv.aav3478.

  • George Volonakis, Nobuya Sakai, Henry J Snaith, and Feliciano Giustino. Oxide analogs of halide perovskites and the new semiconductor Ba₂AgIO₆. J. Phys. Chem. Lett., 10(8):1722, 2019. doi:10.1021/acs.jpclett.9b00193.

  • Weng Hong Sio, Carla Verdi, Samuel Poncé, and Feliciano Giustino. Ab initio theory of polarons: Formalism and applications. Phys. Rev. B, 99(23):235139, 2019. doi:10.1103/PhysRevB.99.235139.

  • Chao-Sheng Lian, Christoph Heil, Xiaoyu Liu, Chen Si, Feliciano Giustino, and Wenhui Duan. Coexistence of superconductivity with enhanced charge density wave order in the two-dimensional limit of TaSe₂. J. Phys. Chem. Lett., 10(14):4076, 2019. doi:10.1021/acs.jpclett.9b01480.

  • Samuel Poncé, Debdeep Jena, and Feliciano Giustino. Route to high hole mobility in GaN via reversal of crystal-field splitting. Phys. Rev. Lett., 123(9):096602, 2019. doi:10.1103/PhysRevLett.123.096602.

  • Samuel Poncé, Debdeep Jena, and Feliciano Giustino. Hole mobility of strained GaN from first principles. Phys. Rev. B, 100(8):085204, 2019. doi:10.1103/PhysRevB.100.085204.

  • Christian Dette, Miguel A Pérez-Osorio, Shai Mangel, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. Trellises of molecular oxygen on anatase TiO₂(101). J. Phys. Chem. C, 123(43):26170, 2019. doi:10.1021/acs.jpcc.9b04314.

  • Dmitry S Muratov, Artur R Ishteev, Dmitry A Lypenko, Vladislav O Vanyushin, Pavel Gostishev, Svetlana Perova, Danila S Saranin, Daniele Rossi, Matthias Auf der Maur, George Volonakis, and others. Slot-die-printed two-dimensional ZrS₃ charge transport layer for perovskite light-emitting diodes. ACS Appl. Mater. Interfaces, 11(51):48021, 2019. doi:10.1021/acsami.9b16457.

2018#

  • Kun Cao, Henry Lambert, Paolo G Radaelli, and Feliciano Giustino. Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials. Phys. Rev. B, 97(2):024420, 2018. doi:10.1103/PhysRevB.97.024420.

  • Marina R Filip, Xinlei Liu, Anna Miglio, Geoffroy Hautier, and Feliciano Giustino. Phase diagrams and stability of lead-free halide double perovskites Cs₂BB′X₆: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I. J. Phys. Chem. C, 122(1):158, 2018. doi:10.1021/acs.jpcc.7b10370.

  • Jin Zhang, Jia Zhang, Liujiang Zhou, Cai Cheng, Chao Lian, Jian Liu, Sergei Tretiak, Johannes Lischner, Feliciano Giustino, and Sheng Meng. Universal scaling of intrinsic resistivity in two-dimensional metallic borophene. Angew. Chem. Int. Ed., 57(17):4585, 2018. doi:10.1002/anie.201800087.

  • Christopher L Davies, Marina R Filip, Jay B Patel, Timothy W Crothers, Carla Verdi, Adam D Wright, Rebecca L Milot, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Bimolecular recombination in methylammonium lead triiodide perovskite is an inverse absorption process. Nat. Commun., 9(1):293, 2018. doi:10.1038/s41467-017-02670-2.

  • Urmimala Maitra, Robert A House, James W Somerville, Nuria Tapia-Ruiz, Juan G Lozano, Niccoló Guerrini, Rong Hao, Kun Luo, Liyu Jin, Miguel A Pérez-Osorio, and others. Oxygen redox chemistry without excess alkali-metal ions in (namgmn)o₂. Nat. Chem., 10(3):288, 2018. doi:10.1038/nchem.2923.

  • Wai-Yu Sit, Flurin D Eisner, Yen-Hung Lin, Yuliar Firdaus, Akmaral Seitkhan, Ahmed H Balawi, Frédéric Laquai, Claire H Burgess, Martyn A McLachlan, George Volonakis, and others. High-efficiency fullerene solar cells enabled by a spontaneously formed mesostructured CuSCN-nanowire heterointerface. Adv. Sci., 5(4):1700980, 2018. doi:10.1002/advs.201700980.

  • Samuel Poncé, Elena R Margine, and Feliciano Giustino. Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors. Phys. Rev. B, 97(12):121201, 2018. doi:10.1103/PhysRevB.97.121201.

  • Fabio Caruso, Carla Verdi, Samuel Poncé, and Feliciano Giustino. Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO₂. Phys. Rev. B, 97(16):165113, 2018. doi:10.1103/PhysRevB.97.165113.

  • Marina R Filip and Feliciano Giustino. The geometric blueprint of perovskites. Proc. Natl. Acad. Sci. U.S.A., 115(21):5397, 2018. doi:10.1073/pnas.1719179115.

  • Christian Dette, Miguel A Pérez-Osorio, Shai Mangel, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. Atomic structure of water monolayer on anatase TiO₂(101) surface. J. Phys. Chem. C, 122(22):11954, 2018. doi:10.1021/acs.jpcc.8b04210.

  • George Volonakis and Feliciano Giustino. Surface properties of lead-free halide double perovskites: possible visible-light photo-catalysts for water splitting. Appl. Phys. Lett., 2018. doi:10.1063/1.5035274.

  • Jonathon Mark Riley, F Caruso, C Verdi, LB Duffy, Matthew David Watson, Lewis Bawden, K Volckaert, G Van Der Laan, T Hesjedal, M Hoesch, and others. Crossover from lattice to plasmonic polarons of a spin-polarised electron gas in ferromagnetic EuO. Nat. Commun., 9(1):2305, 2018. doi:10.1038/s41467-018-04749-w.

  • Rebecca J Sutton, Marina R Filip, Amir A Haghighirad, Nobuya Sakai, Bernard Wenger, Feliciano Giustino, and Henry J Snaith. Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI₃ by theory and experiment. ACS En. Lett., 3(8):1787, 2018. doi:10.1021/acsenergylett.8b00672.

  • Nourdine Zibouche, George Volonakis, and Feliciano Giustino. Graphene oxide/perovskite interfaces for photovoltaics. J. Phys. Chem. C, 122(29):16715, 2018. doi:10.1021/acs.jpcc.8b03230.

  • Christoph Heil, Martin Schlipf, and Feliciano Giustino. Quasiparticle GW band structures and Fermi surfaces of bulk and monolayer NbS₂. Phys. Rev. B, 98(7):075120, 2018. doi:10.1103/PhysRevB.98.075120.

  • Martin Schlipf, Samuel Poncé, and Feliciano Giustino. Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH₃NH₃PbI₃ from multiphonon Fröhlich coupling. Phys. Rev. Lett., 121(8):086402, 2018. doi:10.1103/PhysRevLett.121.086402.

  • George Volonakis and Feliciano Giustino. Interfaces between graphene-related materials and MAPbI₃: Insights from first principles. Adv. Meter. Interf., 5(22):1800496, 2018. doi:10.1002/admi.201800496.

  • Miguel A Pérez-Osorio, Qianqian Lin, Richard T Phillips, Rebecca L Milot, Laura M Herz, Michael B Johnston, and Feliciano Giustino. Raman spectrum of the organic–inorganic halide perovskite CH₃NH₃PbI₃ from first principles and high-resolution low-temperature Raman measurements. J. Phys. Chem. C, 122(38):21703, 2018. doi:10.1021/acs.jpcc.8b04669.

2017#

  • Feliciano Giustino. Electron-phonon interactions from first principles. Rev. Mod. Phys., 89(1):015003, 2017. doi:10.1103/RevModPhys.89.015003.

  • Carla Verdi, Fabio Caruso, and Feliciano Giustino. Origin of the crossover from polarons to Fermi liquids in transition metal oxides. Nat. Commun., 8:15769, 2017. doi:10.1038/ncomms15769.

  • George Volonakis, Amir A Haghighirad, Rebecca L Milot, Weng H Sio, Marina R Filip, Bernard Wenger, Michael B Johnston, Laura M Herz, Henry J Snaith, and Feliciano Giustino. Cs₂InAgCl₆: A new lead-free halide double perovskite with direct band gap. J. Phys. Chem. Lett., 8(4):772, 2017. doi:10.1021/acs.jpclett.6b02682.

  • Christian Dette, Miguel A Perez-Osorio, Shai Mangel, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. Single-molecule vibrational spectroscopy of H₂O on anatase TiO₂(101). J. Phys. Chem. C, 121(2):1182, 2017. doi:10.1021/acs.jpcc.6b10379.

  • Nobuya Sakai, Amir Abbas Haghighirad, Marina R Filip, Pabitra K Nayak, Simantini Nayak, Alexandra Ramadan, Zhiping Wang, Feliciano Giustino, and Henry J Snaith. Solution-processed cesium hexabromopalladate Cs₂PdBr₆, for optoelectronic applications. J. Am. Chem. Soc., 139(17):6030, 2017. doi:10.1021/jacs.6b13258.

  • Fabio Caruso, Moritz Hoesch, Philipp Achatz, Jorge Serrano, Michael Krisch, Etienne Bustarret, and Feliciano Giustino. Non-adiabatic Kohn anomaly in heavily boron-doped diamond. Phys. Rev. Lett., 119:017001, 2017. doi:10.1103/PhysRevLett.119.017001.

  • George Volonakis, Amir Abbas Haghighirad, Henry J Snaith, and Feliciano Giustino. Route to stable lead-free double perovskites with the electronic structure of CH₃NH₃PbI₃: A case for mixed-cation [Cs/CH₃NH₃/CH(NH₂)₂]₂InBiBr₆. J. Phys. Chem. Lett., 8(16):3917, 2017. doi:10.1021/acs.jpclett.7b01584.

  • Christoph Heil, Samuel Poncé, Henry Lambert, Martin Schlipf, Elena R Margine, and Feliciano Giustino. Origin of superconductivity and latent charge density wave in NbS₂. Phys. Rev. Lett., 119(8):087003, 2017. doi:10.1103/PhysRevLett.119.087003.

  • Miguel A Perez-Osorio, Aurelie Champagne, Marios Zacharias, Gian-Marco Rignanese, and Feliciano Giustino. Van der Waals interactions and anharmonicity in the lattice vibrations, dielectric constants, effective charges, and infrared spectra of the organic–inorganic halide perovskite CH₃NH₃PbI₃. J. Phys. Chem. C, 121(34):18459, 2017. doi:10.1021/acs.jpcc.7b07121.

  • Paolo Giannozzi, Oliviero Andreussi, Thomas Brumme, Oana Bunau, M Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Matteo Cococcioni, and others. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys.: Condens. Matter, 29(46):465901, 2017. doi:10.1088/1361-648x/aa8f79.

2016#

  • Marina R Filip and Feliciano Giustino. Computational screening of homovalent lead substitution in organic-inorganic halide perovskites. J. Phys. Chem. C, 120(1):166, 2016. doi:10.1021/acs.jpcc.5b11845.

  • Keian Noori, Dimitrios Konios, Minas M Stylianakis, Emmanuel Kymakis, and Feliciano Giustino. Energy-level alignment and open-circuit voltage at graphene/polymer interfaces: Theory and experiment. 2D Mater., 3(1):015003, 2016. doi:10.1088/2053-1583/3/1/015003.

  • ER Margine, Henry Lambert, and Feliciano Giustino. Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene. Sci. Rep., 2016. doi:10.1038/srep21414.

  • George Volonakis, Marina R Filip, Amir Abbas Haghighirad, Nobuya Sakai, Bernard Wenger, Henry J Snaith, and Feliciano Giustino. Lead-free halide double perovskites via heterovalent substitution of noble metals. J. Phys. Chem. Lett., 7(7):1254, 2016. doi:10.1021/acs.jpclett.6b00376.

  • Keian Noori, Hannes Hübener, Emmanuel Kymakis, and Feliciano Giustino. Modelling graphene quantum dot functionalization via ethylene-dinitrobenzoyl. Appl. Phys. Lett., 2016. doi:10.1063/1.4944906.

  • Marios Zacharias and Feliciano Giustino. One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization. Phys. Rev. B, 94(7):075125, 2016. doi:10.1103/PhysRevB.94.075125.

  • Samuel Poncé, Elena R Margine, Carla Verdi, and Feliciano Giustino. EPW: Electron-phonon coupling, transport and superconducting properties using maximally-localized Wannier functions. Comput. Phys. Commun., 209:116, 2016. doi:https://doi.org/10.1016/j.cpc.2016.07.028.

  • Adam D Wright, Carla Verdi, Rebecca L Milot, Giles E Eperon, Miguel A Pérez-Osorio, Henry J Snaith, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Electron-phonon coupling in hybrid lead halide perovskites. Nat. Commun., 7(1):11755, 2016. doi:10.1038/ncomms11755.

  • Machteld E Kamminga, Hong-Hua Fang, Marina R Filip, Feliciano Giustino, Jacob Baas, Graeme R Blake, Maria Antonietta Loi, and Thomas TM Palstra. Confinement effects in low-dimensional lead iodide perovskite hybrids. Chem. Mater., 28(13):4554, 2016. doi:10.1021/acs.chemmater.6b00809.

  • Marina R Filip, Samuel Hillman, Amir Abbas Haghighirad, Henry J Snaith, and Feliciano Giustino. Band gaps of the lead-free halide double perovskites Cs₂BiAgCl₆ and Cs₂BiAgBr₆ from theory and experiment. J. Phys. Chem. Lett., 7(13):2579, 2016. doi:10.1021/acs.jpclett.6b01041.

  • Branko Gumhalter, Vjekoslav Kovač, Fabio Caruso, Henry Lambert, and Feliciano Giustino. On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands. Phys. Rev. B, 94(3):035103, 2016. doi:10.1103/PhysRevB.94.035103.

  • Fabio Caruso and Feliciano Giustino. The GW plus cumulant method and plasmonic polarons: application to the homogeneous electron gas. Eur. Phys. J. B, 89(11):238, 2016. doi:10.1140/epjb/e2016-70028-4.

  • Fabio Caruso and Feliciano Giustino. Theory of electron-plasmon coupling in semiconductors. Phys. Rev. B, 94(11):115208, 2016. doi:10.1103/PhysRevB.94.115208.

  • Giles E Eperon, Tomas Leijtens, Kevin A Bush, Rohit Prasanna, Thomas Green, Jacob Tse-Wei Wang, David P McMeekin, George Volonakis, Rebecca L Milot, Richard May, and others. Perovskite-perovskite tandem photovoltaics with optimized band gaps. Science, 354(6314):861, 2016. doi:10.1126/science.aaf9717.

  • Feliciano Giustino and Henry J Snaith. Toward lead-free perovskite solar cells. ACS En. Lett., 1:1233, 2016. doi:10.1021/acsenergylett.6b00499.

2015#

  • Marios Zacharias, Christopher E Patrick, and Feliciano Giustino. Stochastic approach to phonon-assisted optical absorption. Phys. Rev. Lett., 115(17):177401, 2015. doi:10.1103/PhysRevLett.115.177401.

  • Kun Cao, Roger D Johnson, Natasha Perks, Feliciano Giustino, and Paolo G Radaelli. First-principles study of structurally modulated multiferroic CaMn₇O₁₂. Phys. Rev. B, 91(6):064422, 2015. doi:10.1103/PhysRevB.91.064422.

  • Kun Cao, Feliciano Giustino, and Paolo G. Radaelli. Theory of electromagnons in CuO. Phys. Rev. Lett., 114(19):197201, 2015. doi:10.1103/PhysRevLett.114.197201.

  • Fabio Caruso, Henry Lambert, and Feliciano Giustino. Band structures of plasmonic polarons. Phys. Rev. Lett., 114(14):146404, 2015. doi:10.1103/PhysRevLett.114.146404.

  • George Volonakis and Feliciano Giustino. Ferroelectric graphene-perovskite interfaces. J. Phys. Chem. Lett., 6(13):2496, 2015. doi:10.1021/acs.jpclett.5b01099.

  • Fabio Caruso and Feliciano Giustino. Spectral fingerprints of electron-plasmon coupling. Phys. Rev. B, 92(4):045123, 2015. doi:10.1103/PhysRevB.92.045123.

  • Etienne Quesnel, Frédéric Roux, Fabrice Emieux, Pascal Faucherand, Emmanuel Kymakis, George Volonakis, Feliciano Giustino, Beatriz Martín-García, Iwan Moreels, Selmiye Alkan Gürsel, and others. Graphene-based technologies for energy applications, challenges and perspectives. 2D Mater., 2(3):030204, 2015. doi:10.1088/2053-1583/2/3/030204.

  • Fabio Caruso, Marina R Filip, and Feliciano Giustino. Excitons in one-dimensional van der Waals materials: Sb₂S₃ nanoribbons. Phys. Rev. B, 92(12):125134, 2015. doi:10.1103/PhysRevB.92.125134.

  • Marina R Filip, Carla Verdi, and Feliciano Giustino. GW band structures and carrier effective masses of CH₃NH₃PbI₃ and hypothetical perovskites of the type APbI₃: A = NH₄, PH₄, AsH₄, and SbH₄. J. Phys. Chem. C, 119(45):25209, 2015. doi:10.1021/acs.jpcc.5b07891.

  • Carla Verdi and Feliciano Giustino. Fröhlich electron-phonon vertex from first principles. Phys. Rev. Lett., 115(17):176401, 2015. doi:10.1103/PhysRevLett.115.176401.

  • Miguel A Pérez-Osorio, Rebecca L Milot, Marina R Filip, Jay B Patel, Laura M Herz, Michael B Johnston, and Feliciano Giustino. Vibrational properties of the organic-inorganic halide perovskite CH₃NH₃PbI₃ from theory and experiment: Factor group analysis, first-principles calculations, and low-temperature infrared spectra. J. Phys. Chem. C, 119(46):25703, 2015. doi:10.1021/acs.jpcc.5b07432.

2014#

  • Christopher S Kley, Christian Dette, Gordon Rinke, Christopher E Patrick, Jan Čechal, Soon Jung Jung, Markus Baur, Michael Dürr, Stephan Rauschenbach, Feliciano Giustino, and others. Atomic-scale observation of multiconformational binding and energy level alignment of ruthenium-based photosensitizers on TiO₂ anatase. Nano Lett., 14(2):563, 2014. doi:10.1021/nl403717d.

  • Hannes Hübener and Feliciano Giustino. Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation. Phys. Rev. B, 89(8):085129, 2014. doi:10.1103/PhysRevB.89.085129.

  • Christopher E Patrick and Feliciano Giustino. Structure of a water monolayer on the anatase TiO₂(101) surface. Phys. Rev. Appl., 2(1):014001, 2014. doi:10.1103/PhysRevApplied.2.014001.

  • Hannes Hübener and Feliciano Giustino. Linear optical response of finite systems using multishift linear system solvers. J. Chem. Phys., 2014. doi:10.1063/1.4890736.

  • ER Margine and Feliciano Giustino. Two-gap superconductivity in heavily n-doped graphene: Ab initio Migdal-Eliashberg theory. Phys. Rev. B, 90(1):014518, 2014. doi:10.1103/PhysRevB.90.014518.

  • Christopher E Patrick and Feliciano Giustino. Unified theory of electron-phonon renormalization and phonon-assisted optical absorption. J. Phys.: Condens. Matter, 26(36):365503, 2014. doi:10.1088/0953-8984/26/36/365503.

  • Marina R Filip, Giles E Eperon, Henry J Snaith, and Feliciano Giustino. Steric engineering of metal-halide perovskites with tunable optical band gaps. Nat. Commun., 5:5757, 2014. doi:10.1038/ncomms6757.

  • Christian Dette, Miguel A Pérez-Osorio, Christopher S Kley, Paul Punke, Christopher E Patrick, Peter Jacobson, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. TiO₂ anatase with a bandgap in the visible region. Nano Lett., 14(11):6533, 2014. doi:10.1021/nl503131s.

  • Marina R Filip and Feliciano Giustino. GW quasiparticle band gap of the hybrid organic-inorganic perovskite CH₃NH₃PbI₃: Effect of spin-orbit interaction, semicore electrons, and self-consistency. Phys. Rev. B, 90(24):245145, 2014. doi:10.1103/PhysRevB.90.245145.

  • R. D. Johnson, K Cao, F Giustino, and P. G. Radaelli. CaBaCo₄O₇: A ferrimagnetic pyroelectric. Phys. Rev. B, 90:045129, 2014. doi:10.1103/PhysRevB.90.045129.

  • Kun Cao, R. D. Johnson, Feliciano Giustino, Paolo G. Radaelli, G. C Guo, and Lixin He. First-principles study of multiferroic RbFe(MoO₄)₂. Phys. Rev. B, 90:024402, 2014. doi:10.1103/PhysRevB.90.024402.

2013#

  • Elena Roxana Margine and Feliciano Giustino. Anisotropic Migdal-Eliashberg theory using Wannier functions. Phys. Rev. B, 87(2):024505, 2013. doi:10.1103/PhysRevB.87.024505.

  • Marina R Filip, Christopher E Patrick, and Feliciano Giustino. GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite. Phys. Rev. B, 87(20):205125, 2013. doi:10.1103/PhysRevB.87.205125.

  • Christopher E Patrick and Feliciano Giustino. Quantum nuclear dynamics in the photophysics of diamondoids. Nat. Commun., 4(1):2006, 2013. doi:10.1038/ncomms3006.

  • Henry Lambert and Feliciano Giustino. Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves. Phys. Rev. B, 88(7):075117, 2013. doi:10.1103/PhysRevB.88.075117.

2012#

  • Cheol-Hwan Park, Feliciano Giustino, Catalin D Spataru, Marvin L Cohen, and Steven G Louie. Inelastic carrier lifetime in bilayer graphene. Appl. Phys. Lett., 2012. doi:10.1063/1.3675877.

  • Christopher E Patrick and Feliciano Giustino. GW quasiparticle bandgaps of anatase TiO₂ starting from DFT+U. J. Phys.: Condens. Matter, 24(20):202201, 2012. doi:10.1088/0953-8984/24/20/202201.

  • Hannes Hübener, Miguel A Pérez-Osorio, Pablo Ordejón, and Feliciano Giustino. Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems. Eur. Phys. J. B, 85(9):1, 2012. doi:10.1140/epjb/e2012-30106-3.

  • Hannes Hübener, Miguel A Pérez-Osorio, Pablo Ordejón, and Feliciano Giustino. Dielectric screening in extended systems using the self-consistent sternheimer equation and localized basis sets. Phys. Rev. B, 85(24):245125, 2012. doi:10.1103/PhysRevB.85.245125.

  • Christopher E Patrick and Feliciano Giustino. Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces. Phys. Rev. Lett., 109(11):116801, 2012. doi:10.1103/PhysRevLett.109.116801.

  • Vasileia Filidou, Stephanie Simmons, Steven D Karlen, Feliciano Giustino, Harry L Anderson, and John JL Morton. Ultrafast entangling gates between nuclear spins using photo-excited triplet states. Nat. Phys., 8:596, 2012. doi:10.1038/nphys2353.

  • Jamie H Warner, Elena Roxana Margine, Masaki Mukai, Alexander W Robertson, Feliciano Giustino, and Angus I Kirkland. Dislocation-driven deformations in graphene. Science, 337(6091):209, 2012. doi:10.1126/science.1217529.

  • Harry I Fisher and Feliciano Giustino. Modeling the role of the fluorine dopant in the magnetic phase diagram of LaFeAsO₁₋ₓFₓ superconductors. Phys. Rev. B, 85(17):174519, 2012. doi:10.1103/PhysRevB.85.174519.

  • Vasileia Filidou, Davide Ceresoli, John JL Morton, and Feliciano Giustino. First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes. Phys. Rev. B, 85(11):115430, 2012. doi:10.1103/PhysRevB.85.115430.

  • Chaw Keong Yong, Keian Noori, Michael Gao, Hannah J Joyce, Hark Hoe Tan, Chennupati Jagadish, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Strong carrier lifetime enhancement in GaAs nanowires coated with semiconducting polymer. Nano Lett., 12(12):6293, 2012. doi:10.1021/nl3034027.

  • Keian Noori and Feliciano Giustino. Ideal energy-level alignment at the ZnO/P3HT photovoltaic interface. Adv. Funct. Mater., 22(24):5065, 2012. doi:10.1002/adfm.201201478.

2011#

  • Christopher E Patrick and Feliciano Giustino. O-1s core-level shifts at the anatase TiO₂(101)/N3 photovoltaic interface: Signature of H-bonded supramolecular assembly. Phys. Rev. B, 84(8):085330, 2011. doi:10.1103/PhysRevB.84.085330.

  • Christopher E Patrick and Feliciano Giustino. Structural and electronic properties of semiconductor-sensitized solar-cell interfaces. Adv. Funct. Mater., 21:4663, 2011. doi:10.1002/adfm.201101103.

2010#

  • Feliciano Giustino, Steven G Louie, and Marvin L Cohen. Electron-phonon renormalization of the direct band gap of diamond. Phys. Rev. Lett., 105(26):265501, 2010. doi:10.1103/PhysRevLett.105.265501.

  • G Savini, AC Ferrari, and Feliciano Giustino. First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor. Phys. Rev. Lett., 105(3):037002, 2010. doi:10.1103/PhysRevLett.105.037002.

  • Feliciano Giustino, Marvin L Cohen, and Steven G Louie. GW method with the self-consistent Sternheimer equation. Phys. Rev. B, 81(11):115105, 2010. doi:10.1103/PhysRevB.81.115105.

  • Jesse Noffsinger, Feliciano Giustino, Brad D Malone, Cheol-Hwan Park, Steven G Louie, and Marvin L Cohen. EPW: a program for calculating the electron-phonon coupling using maximally-localized Wannier functions. Comput. Phys. Commun., 181(12):2140, 2010. doi:10.1016/j.cpc.2010.08.027.

  • Marcus Schaffry, Vasileia Filidou, Steven D Karlen, Erik M Gauger, Simon C Benjamin, Harry L Anderson, Arzhang Ardavan, G Andrew D Briggs, Kiminori Maeda, Kevin B Henbest, and others. Entangling remote nuclear spins linked by a chromophore. Phys. Rev. Lett., 104(20):200501, 2010. doi:10.1103/PhysRevLett.104.200501.

2009 (pre FG group)#

  • Cheol-Hwan Park, Feliciano Giustino, Catalin D Spataru, Marvin L Cohen, and Steven G Louie. First-principles study of electron linewidths in graphene. Phys. Rev. Lett., 102(7):076803, 2009. doi:10.1103/PhysRevLett.102.076803.

  • Cheol-Hwan Park, Feliciano Giustino, Catalin D Spataru, Marvin L Cohen, and Steven G Louie. Angle-resolved photoemission spectra of graphene from first-principles calculations. Nano Lett., 9(12):4234, 2009. doi:10.1021/nl902448v.

  • Jesse Noffsinger, Feliciano Giustino, Steven G Louie, and Marvin L Cohen. Role of fluorine in the iron pnictides: Phonon softening and effective hole doping. Phys. Rev. Lett., 102(14):147003, 2009. doi:10.1103/PhysRevLett.102.147003.

  • Jesse Noffsinger, Feliciano Giustino, Steven G Louie, and Marvin L Cohen. Origin of superconductivity in boron-doped silicon carbide from first principles. Phys. Rev. B, 79(10):104511, 2009. doi:10.1103/PhysRevB.79.104511.

2008#

  • Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Small phonon contribution to the photoemission kink in the copper oxide superconductors. Nature, 452(7190):975, 2008. doi:10.1038/nature06874.

  • R Shaltaf, G-M Rignanese, Xavier Gonze, Feliciano Giustino, and Alfredo Pasquarello. Band offsets at the Si/SiO₂ interface from many-body perturbation theory. Phys. Rev. Lett., 100(18):186401, 2008. doi:10.1103/PhysRevLett.100.186401.

  • Cheol-Hwan Park, Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Electron-phonon interactions in graphene, bilayer graphene, and graphite. Nano Lett., 8(12):4229, 2008. doi:10.1021/nl801884n.

  • Cheol-Hwan Park, Feliciano Giustino, Jessica L McChesney, Aaron Bostwick, Taisuke Ohta, Eli Rotenberg, Marvin L Cohen, and Steven G Louie. Van Hove singularity and apparent anisotropy in the electron-phonon interaction in graphene. Phys. Rev. B, 77(11):113410, 2008. doi:10.1103/physrevb.77.113410.

  • Jesse Noffsinger, Feliciano Giustino, Steven G Louie, and Marvin L Cohen. First-principles study of superconductivity and fermi-surface nesting in ultrahard transition metal carbides. Phys. Rev. B, 77(18):180507, 2008. doi:10.1103/PhysRevB.77.180507.

  • Feliciano Giustino and Alfredo Pasquarello. First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100):H₂O surface. Phys. Rev. B, 78(7):075307, 2008. doi:10.1103/PhysRevB.78.075307.

2007#

  • Feliciano Giustino, Jonathan R Yates, Ivo Souza, Marvin L Cohen, and Steven G Louie. Electron-phonon interaction via electronic and lattice Wannier functions: Superconductivity in boron-doped diamond reexamined. Phys. Rev. Lett., 98(4):047005, 2007. doi:10.1103/PhysRevLett.98.047005.

  • Cheol-Hwan Park, Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Velocity renormalization and carrier lifetime in graphene from the electron-phonon interaction. Phys. Rev. Lett., 99(8):086804, 2007. doi:10.1103/PhysRevLett.99.086804.

  • Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Electron-phonon interaction using Wannier functions. Phys. Rev. B, 76(16):165108, 2007. doi:10.1103/PhysRevB.76.165108.

  • Fabien Devynck, Feliciano Giustino, Peter Broqvist, and Alfredo Pasquarello. Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO₂ interface model: Classical molecular dynamics simulations and density functional calculations. Phys. Rev. B, 76(7):075351, 2007. doi:10.1103/PhysRevB.76.075351.

  • Julien Godet, Feliciano Giustino, and Alfredo Pasquarello. Proton-induced fixed positive charge at the Si(100)-SiO₂ interface. Phys. Rev. Lett., 99(12):126102, 2007. doi:10.1103/PhysRevLett.99.126102.

2006#

  • Feliciano Giustino and Alfredo Pasquarello. Mixed Wannier-Bloch functions for electrons and phonons in periodic systems. Phys. Rev. Lett., 96(21):216403, 2006. doi:10.1103/PhysRevLett.96.216403.

2005#

  • Feliciano Giustino and Alfredo Pasquarello. Theory of atomic-scale dielectric permittivity at insulator interfaces. Phys. Rev. B., 71(14):144104, 2005. doi:10.1103/PhysRevB.71.144104.

  • Feliciano Giustino and Alfredo Pasquarello. Infrared spectra at surfaces and interfaces from first principles: Evolution of the spectra across the Si(100)-SiO₂ interface. Phys. Rev. Lett., 95(18):187402, 2005. doi:10.1103/PhysRevLett.95.187402.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Atomistic models of the Si(100)-SiO₂ interface: Structural, electronic and dielectric properties. J. Phys.: Conden. Matter, 17(21):S2065, 2005. doi:10.1088/0953-8984/17/21/003.

  • Feliciano Giustino and Alfredo Pasquarello. Electronic and dielectric properties of a suboxide interlayer at the silicon-oxide interface in MOS devices. Surf. Sci., 586(1):183, 2005. doi:10.1016/j.susc.2005.05.012.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon. Appl. Phys. Lett., 2005. doi:10.1063/1.1923185.

  • Fabien Devynck, Feliciano Giustino, and Alfredo Pasquarello. Abrupt model interface for the 4H-(1000)SiC-SiO₂ interface. Microelectro. Eng., 80:38, 2005. doi:10.1016/j.mee.2005.04.021.

  • Feliciano Giustino and Alfredo Pasquarello. Infrared properties of ultrathin oxides on Si(100). Microelectron. Eng., 80:420, 2005. doi:10.1016/j.mee.2005.04.025.

2004#

  • Feliciano Giustino, Paolo Umari, and Alfredo Pasquarello. Dielectric effect of a thin SiO₂ interlayer at the interface between silicon and high-κ oxides. Microelectron. Eng., 72(1):299, 2004. doi:10.1016/j.mee.2004.01.011.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Electronic structure at realistic Si(100)-SiO₂ interfaces. Jap. J. Appl. Phys., 43(11S):7895, 2004. doi:10.1143/jjap.43.7895.

2003#

  • Feliciano Giustino, Paolo Umari, and Alfredo Pasquarello. Dielectric fiscontinuity at interfaces in the atomic-scale limit: Permittivity of ultrathin oxide films on silicon. Phys. Rev. Lett., 91(26):267601, 2003. doi:10.1103/PhysRevLett.91.267601.

2002#

  • Jerome Boch, Frederic Saigne, Tierry Maurel, Feliciano Giustino, Laurant Dusseau, Ronald D. Schrimpf, Ken F. Galloway, J.P. David, Robert Ecoffet, J. Fesquet, and Jean Gasiot. Dose and dose-rate effects on NPN bipolar junction transistors irradiated at high temperature. IEEE Trans. Nucl. Sci., 49(3):1474, 2002. doi:10.1109/tns.2002.1039686.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Modeling of Si-2p core-level shifts at Si-(ZrO)ₓ(SiO)₁₋ₓ interfaces. Appl. Phys. Lett., 81:4233, 2002. doi:10.1063/1.1526172.

  • Jerome Boch, Frederic Saigne, V Mannoni, Feliciano Giustino, Ronald D Schrimpf, Laurent Dusseau, Ken F Galloway, J Fesquet, Jean Gasiot, and Robert Ecoffet. Model for high-temperature radiation effects in npn bipolar-junction transistors. IEEE Trans. Nucl. Sci., 49(6):2990, 2002. doi:10.1109/TNS.2002.805367.

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