Publications


2019

[124] G. Volonakis, N. Sakai, H. J. Snaith, and F. Giustino
Oxide Analogs of Halide Perovskites and the New Semiconductor Ba2AgIO6
J. Phys. Chem. Lett. 10 (8), 1722 (2019).

[123] W. Li, S. Poncé, and F. Giustino
Dimensional Crossover in the Carrier Mobility of Two-Dimensional Semiconductors: The Case of InSe
Nano Lett. 19, 1774-1781 (2019).

[122] C. Trainer, C. M. Yim, C. Heil, F. Giustino, D Croitori, V. Tsurkan, A. Loidl, E. E. Rodriguez, C. Stock, and P. Wahl
Manipulating surface magnetic order in iron telluride
Sci. Adv. 5, eaav3478 (2019).

[121] S. Poncé, M. Schlipf and F. Giustino
Origin of Low Carrier Mobilities in Halide Perovskites
ACS Energy Letters 4, 456 (2019)


2018

[120] C. Heil, M. Schlipf, and F. Giustino
Quasiparticle GW band structures and Fermi surfaces of bulk and monolayer NbS2
Phys. Rev. B 98, 075120 (2018)

[119] M. Schlipf, S. Poncé, and F. Giustino
Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH3NH3PbI3 from multi-phonon Fröhlich coupling
Phys. Rev. Lett. 121, 086402 (2018)

[118] M. A. Pérez-Osorio, Q. Lin, R. T. Phillips, R. L. Milot, L. M. Herz, M. B. Johnston, and F. 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, 21703 (2018)

[117] G. Volonakis and F. Giustino
Interfaces between graphene-related materials and MAPbI3: Insights from first principles
Adv. Mater. Interfaces 1800496 (2018)

[116] N. Zibouche, G. Volonakis and F. Giustino
Graphene Oxide/Perovskite Interfaces For Photovoltaics
J. Phys. Chem. C 122, 16715-16726 (2018)

[115] Sutton, R. J., Filip, M. R., Haghighirad, A. A., Sakai, N., Wenger, B., Giustino, F. and Snaith, H. J.
Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-phase CsPbI3 by Theory and Experiment
ACS Energ. Lett. 3, 1787–1794 (2018)

[114] G. Volonakis and F. Giustino
Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting
Appl. Phys. Lett. 112, 243901 (2018)

[113] J. M. Riley, F. Caruso, C. Verdi, L. B. Duffy, M. D. Watson, L. Bawden, K. Volckaert, G. van der Laan, T. Hesjedal, M. Hoesch, F. Giustino, and P. D. C. King
Crossover from lattice to plasmonic polarons of a spin-polarised electron gas in ferromagnetic EuO
Nat. Commun. 9, 2305 (2018)

[112] C. Dette, M. A. Pérez-Osorio, S. Mangel, F. Giustino, S. Jung and K. Kern
Atomic Structure of Water Monolayer on Anatase TiO2(101) Surface
J. Phys. Chem. C, 2018, 122 (22), pp 11954–11960

[111] M. R. Filip, F. Giustino
The Geometric Blueprint of Perovskites
Proc. Nat. Acad. Sci. 201719179 (2018)

[110] F Caruso, C Verdi, S Poncé, F Giustino
Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO 2
Phys. Rev. B, 97, 165113 (2018)

[109] J. Zhang, J. Zhang, L. Zhou, C. Cheng, C. Lian, J. Liu, S. Tretiak, J. Lischner, F. Giustino, S. Meng, Universal scaling of intrinsic resistivity in two-dimensional metallic borophene
Angew. Chem. Int. Ed. 57 (2018)

[108] U. Maitra, R. A. House, J. W. Somerville, N. Tapia-Ruiz, J. G. Lozano, N. Guerrini, R. Hao, K. Luo, L. Jin, M. A. Pérez-Osorio, F. Massel, D. M. Pickup, S. Ramos, X. Lu, D. E. McNally, A. V. Chadwick, F. Giustino, T. Schmitt, L. C. Duda, M. R. Roberts, P. G. Bruce
Oxygen redox chemistry without excess alkali-metal ions in Na 2/3 [Mg0.28Mn0.72]O2
Nature Chemistry, 10, 288 (2018)

[107] K Cao, H Lambert, PG Radaelli, F Giustino
Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials
Phys. Rev. B 97, 024420 (2018)

[106] S. Poncé, E. R. Margine and F. Giustino
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
Phys. Rev. B 97, 121201 (2018)

[105] W-Y. Sit, F.D. Eisner, Y-H. Lin, Y. Firdaus, A. Seitkhan, A.H. Balawi, F. Laquai, C.H. Burgess, M.A. McLachlan, G. Volonakis, F. Giustino, T.D. Anthopoulos
High-Efficiency Fullerene Solar Cells Enabled by a Spontaneously Formed Mesostructured CuSCN-Nanowire Heterointerface
Advanced Science 1700980 (2018)

[104] C. L. Davies, M. R. Filip, J. B. Patel, T. W. Crothers, C. Verdi, A. D. Wright, R. L. Milot, F. Giustino, M. B. Johnston, L. M. Herz
Bimolecular Recombination in Methylammonium Lead Triiodide Perovskite is an Inverse Absorption Process
Nat. Commun. 9, 293 (2018).

[103] M. R. Filip, X. Liu, A. Miglio, G. Hautier and F. 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), 158–170 (2018).


2017

[102] P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Kucukbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni
Advanced capabilities for materials modelling with Quantum ESPRESSO
J. Phys.: Condens. Matter 29, 465901 (2017).

[101] C. Heil, S. Poncé, H. Lambert, M. Schlipf, E. R. Margine, and F. Giustino
Origin of Superconductivity and Latent Charge Density Wave in NbS2
Phys. Rev. Lett., 119, 087003 (2017)

[100] G. Volonakis, A. A. Haghighirad, H. J. Snaith, and F. 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, 3917 (2017)

[99] M. A. Pérez-Osorio, A. Champagne, M. Zacharias, G. Rignanese, and F. 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 (2017)

[98] F. Caruso, M. Hoesch, P. Achatz, J. Serrano, M. Krisch, E. Bustarret, and F. Giustino
Non-adiabatic Kohn anomaly in heavily boron-doped diamond
Phys. Rev. Lett. 119, 017001 (2017)

[97] C. Verdi, F. Caruso and F. Giustino
Origin of the crossover from polarons to Fermi liquids in transition metal oxides
Nat. Commun. 8, 15769 (2017)

[96] N. Sakai, A. A. Haghighirad, M. R. Filip, P. K. Nayak, S. Nayak, A. Ramadan, Z. Wang, F. Giustino and H. J. Snaith
Solution-Processed Cesium Hexabromopalladate(IV), Cs2PdBr6, for Optoelectronic Applications
J. Am. Chem. Soc. 139, 6030 (2017)

[95] F. Giustino,
Electron-phonon interactions from first principles
Rev. Mod. Phys. 89, 015003 (2017)

[94] G. Volonakis, A. A. Haghighirad, R. L. Milot, W. H. Sio, M. R. Filip, B. Wenger, M. B. Johnston, L. M. Herz, H. J. Snaith, and F. Giustino
Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap
J. Phys. Chem. Lett., 8, 772 (2017)
Link to complete data from the paper

[93] C. Dette, M. A. Pérez-Osorio, S. Mangel, F. Giustino, S. J. Jung and K. Kern
Single-Molecule Vibrational Spectroscopy of H2O on Anatase TiO2(101)
J. Phys. Chem. C, 121(2), 1182 (2017)


2016

[92] F. Giustino and H. J. Snaith
Toward Lead-Free Perovskite Solar Cells
ACS Energy Lett. 1, 1233 (2016)

[91] G. Eperon, T. Leijtens, K. A. Bush, R. Prasanna, T. Green, J. T.-W. Wang, D. P. McMeekin, G. Volonakis, R. L. Milot, R. May, A. Palmstrom, D. J. Slotcavage, R. A. Belisle, J. B. Patel, E. S. Parrott, R. J. Sutton, W. Ma, F. Moghadam, B. Conings, A. Babayigit, H.-G. Boyen, S. Bent, F. Giustino, L. M. Herz, M. B. Johnston, M. D. McGehee, H. J. Snaith
Perovskite-perovskite tandem photovoltaics with optimized bandgaps
Science, 354, 861 (2016)

[90] F. Caruso and F. Giustino
The GW plus cumulant method and plasmonic polarons: application to the homogeneous electron gas
Eur. Phys. J. B 89, 238 (2016)

[89] S. Poncé, E.R. Margine, C. Verdi and F. Giustino
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
Comput. Phys. Commun. 209, 116 (2016)
Link to complete data from the paper

[88] F. Caruso and F. Giustino
Theory of electron-plasmon coupling in semiconductors
Phys. Rev. B 94, 115208 (2016)

[86] B. Gumhalter, V. Kovac, F. Caruso, H. Lambert and F. 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, 035103 (2016)

[85] M. R. Filip, S. Hillman, A. A. Haghighirad, H. J. Snaith, and F. Giustino
Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment
J. Phys. Chem. Lett. 7, 2579 (2016)

[84] M. E. Kamminga, H.-H. Fang, M. R. Filip, F. Giustino, J. Baas, G. R. Blake, M. A. Loi, and T. T. M. Palstra
Confinement effects in low-dimensional lead iodide perovskite hybrids
Chem. Mater. 28, 4554 (2016)

[83] A. D. Wright, C. Verdi, R. L. Milot, G. E. Eperon, M. A. Perez-Osorio, H. J. Snaith, F. Giustino, M. B. Johnston, and L. M. Herz
Electron–phonon coupling in hybrid lead halide perovskites
Nat. Commun. 7, 11755 (2016).

[82] K. Noori, H. Hübener, E. Kymakis, and F. Giustino
Modelling graphene quantum dot functionalization via ethylene-dinitrobenzoyl
Appl. Phys. Lett. 108, 123902 (2016).

[81] G. Volonakis, M. R.Filip, A. A. Haghighirad, N. Sakai, B. Wenger, H. J. Snaith, and F. Giustino
Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals
J. Phys. Chem. Lett. 7, 1254 (2016).
Link to complete data from the paper

[80] E. R. Margine, H. Lambert, and F. Giustino
Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene
Sci. Rep. 6, 21414 (2016).

[79] M. R. Filip and F. Giustino
Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites
J. Phys. Chem. C, 120, 166 (2016).

[78] K. Noori, D. Konios, M. Stylianakis, E. Kymakis, and F. Giustino
Energy-level alignment and open-circuit voltage at graphene/polymer interfaces: theory and experiment
2D Mater. 3, 015003 (2016).


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