Electron-phonon interactions from first principles

Gopalan, S, P. Lautenschlager, and M. Cardona (1987), “Temperature dependence of the shifts and broadenings of the critical points in GaAs,” Phys. Rev. B 35

1987

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1988

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1989

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1990

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1991

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Gonze, X, D. C. Allan, and M. P. Teter (1992), “Dielectric tensor, effective charges, and phonons in α \alpha -quartz by variational density-functional perturbation theory,” Phys. Rev. Lett. 68

1992

Cited alongside, same era.

Quong, A A, and B. M. Klein (1992), “Self-consistent-screening calculation of interatomic force constants and phonon dispersion curves from first principles,” Phys. Rev. B 46

1992

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Noffsinger, J, F. Giustino, S. G. Louie, and M. L. Cohen (2009), “Origin of superconductivity in boron-doped silicon carbide from first principles,” Phys. Rev. B 79

2009

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Ortmann, F, F. Bechstedt, and K. Hannewald (2009), “Theory of charge transport in organic crystals: Beyond Holstein’s small-polaron model,” Phys. Rev. B 79

2009

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Park, C-H, F. Giustino, C. D. Spataru, M. L. Cohen, and S. G. Louie (2009), “Angle-resolved photoemission spectra of graphene from first-principles calculations,” Nano Lett. 9

2009

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Prendergast, D, and S. G. Louie (2009), “Bloch-state-based interpolation: An efficient generalization of the Shirley approach to interpolating electronic structure,” Phys. Rev. B 80

2009

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Restrepo, O D, K. Varga, and S. T. Pantelides (2009), “First-principles calculations of electron mobilities in silicon: Phonon and coulomb scattering,” Appl. Phys. Lett. 94

2009

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Alexandrov, A S, and J. T. Devreese (2010), Advances in polaron physics (Springer)

2010

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Bianchi, M, E. D. L. Rienks, S. Lizzit, A. Baraldi, R. Balog, L. Hornekær, and Ph. Hofmann (2010), “Electron-phonon coupling in potassium-doped graphene: Angle-resolved photoemission spectroscopy,” Phys. Rev. B 81

2010

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Borysenko, K M, J. T. Mullen, E. A. Barry, S. Paul, Y. G. Semenov, J. M. Zavada, M. Buongiorno Nardelli, and K. W. Kim (2010), “First-principles analysis of electron-phonon interactions in graphene,” Phys. Rev. B 81

2010

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Calandra, M, G. Profeta, and F. Mauri (2010), “Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach,” Phys. Rev. B 82

2010

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Cudazzo, P, G. Profeta, A. Sanna, A. Floris, A. Continenza, S. Massidda, and E. K. U. Gross (2010), “Electron-phonon interaction and superconductivity in metallic molecular hydrogen. II. superconductivity under pressure,” Phys. Rev. B 81

2010

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Giustino, F, S. G. Louie, and M. L. Cohen (2010), “Electron-phonon renormalization of the direct band gap of diamond,” Phys. Rev. Lett. 105

2010

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Heid, R, K.-P. Bohnen, I. Yu. Sklyadneva, and E. V. Chulkov (2010), “Effect of spin-orbit coupling on the electron-phonon interaction of the superconductors Pb and Tl,” Phys. Rev. B 81

2010

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Kioupakis, E, P. Rinke, A. Schleife, F. Bechstedt, and C. G. Van de Walle (2010), “Free-carrier absorption in nitrides from first principles,” Phys. Rev. B 81

2010

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Laflamme Janssen, J, M. Côté, S. G. Louie, and M. L. Cohen (2010), “Electron-phonon coupling in C 60 {\text{C}}_{60} using hybrid functionals,” Phys. Rev. B 81

2010

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Łażewski, J, P. Piekarz, J. Toboła, B. Wiendlocha, P. T. Jochym, M. Sternik, and K. Parlinski (2010), “Phonon mechanism of the magnetostructural phase transition in MnAs,” Phys. Rev. Lett. 104

2010

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Noffsinger, J, F. Giustino, B. D. Malone, C.-H. Park, S. G. Louie, and M. L. Cohen (2010), “EPW: A program for calculating the electron-phonon coupling using maximally localized wannier functions,” Comp. Phys. Commun. 181

2010

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Savini, G, A. C. Ferrari, and F. Giustino (2010), “First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor,” Phys. Rev. Lett. 105

2010

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Yu, P Y, and M. Cardona (2010), Fundamentals of Semiconductors , 4th ed. (Springer)

2010

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Cannuccia, E, and A. Marini (2011), “Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene,” Phys. Rev. Lett. 107

2011

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Errea, I, B. Rousseau, and A. Bergara (2011), “Anharmonic stabilization of the high-pressure simple cubic phase of calcium,” Phys. Rev. Lett. 106

2011

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Faber, C, J. Laflamme Janssen, M. Côté, E. Runge, and X. Blase (2011), “Electron-phonon coupling in the C 60

2011

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Floris, A, S. de Gironcoli, E. K. U. Gross, and M. Cococcioni (2011), “Vibrational properties of MnO and NiO from DFT + U +U -based density functional perturbation theory,” Phys. Rev. B 84

2011

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Gonze, X, P. Boulanger, and M. Côté (2011), “Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure,” Ann. Phys. 523

2011

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Guzzo, M, G. Lani, F. Sottile, P. Romaniello, M. Gatti, J. J. Kas, J. J. Rehr, M. G. Silly, F. Sirotti, and L. Reining (2011), “Valence electron photoemission spectrum of semiconductors: Ab initio

2011

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Hellman, O, I. A. Abrikosov, and S. I. Simak (2011), “Lattice dynamics of anharmonic solids from first principles,” Phys. Rev. B 84

2011

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Lee, J H, and K. M. Rabe (2011), “Large spin-phonon coupling and magnetically induced phonon anisotropy in SrMO 3 perovskites (M=V, Cr, Mn, Fe, Co),” Phys. Rev. B 84

2011

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Tyuterev, V G, S. V. Obukhov, N. Vast, and J. Sjakste (2011), “ Ab initio

2011

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Wang, Z, S. Wang, S. Obukhov, N. Vast, J. Sjakste, V. Tyuterev, and N. Mingo (2011), “Thermoelectric transport properties of silicon: Toward an ab initio

2011

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Akashi, R, K. Nakamura, R. Arita, and M. Imada (2012), “High-temperature superconductivity in layered nitrides β \beta -Li M x {}_{x}M NCl ( M M = = Ti, Zr, Hf): Insights from density functional theory for superconductors,” Phys. Rev. B 86

2012

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Bhosale, J, A. K. Ramdas, A. Burger, A. Muñoz, A. H. Romero, M. Cardona, R. Lauck, and R. K. Kremer (2012), “Temperature dependence of band gaps in semiconductors: Electron-phonon interaction,” Phys. Rev. B 86

2012

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Cannuccia, E, and A. Marini (2012), “Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene,” Eur. Phys. J. B 85

2012

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Guzzo, M, J. J. Kas, F. Sottile, M. G. Silly, F. Sirotti, J.J . Rehr, and L. Reining (2012), “Plasmon satellites in valence-band photoemission spectroscopy,” Eur. Phys. J. B 85

2012

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Hong, J, A. Stroppa, J. Íñiguez, S. Picozzi, and D. Vanderbilt (2012), “Spin-phonon coupling effects in transition-metal perovskites: A DFT+ U U and hybrid-functional study,” Phys. Rev. B 85

2012

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Kaasbjerg, K, K. S. Thygesen, and K. W. Jacobsen (2012), “Phonon-limited mobility in n n -type single-layer MoS 2

2012

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Marzari, N, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt (2012), “Maximally localized Wannier functions: Theory and applications,” Rev. Mod. Phys. 84

2012

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Noffsinger, J, E. Kioupakis, C. G. Van de Walle, S. G. Louie, and M. L. Cohen (2012), “Phonon-assisted optical absorption in silicon from first principles,” Phys. Rev. Lett. 108

2012

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Sanna, A, S. Pittalis, J. K. Dewhurst, M. Monni, S. Sharma, G. Ummarino, S. Massidda, and E. K. U. Gross (2012), “Phononic self-energy effects and superconductivity in CaC 6 ,” Phys. Rev. B 85

2012

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Vukmirović, N, C. Bruder, and V. M. Stojanović (2012), “Electron-phonon coupling in crystalline organic semiconductors: Microscopic evidence for nonpolaronic charge carriers,” Phys. Rev. Lett. 109

2012

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Agapito, L A, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli (2013), “Effective and accurate representation of extended Bloch states on finite Hilbert spaces,” Phys. Rev. B 88

2013

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Botti, S, and M. A. L. Marques (2013), “Strong renormalization of the electronic band gap due to lattice polarization in the G ​ W GW formalism,” Phys. Rev. Lett. 110

2013

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Cannuccia, E, and A. Marini (2013), “ Ab initio

2013

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Dal Corso, A (2013), “Ab initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional,” J. Phys.: Condens. Matter 25

2013

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Emin, D (2013), Polarons (Cambridge University Press)

2013

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Han, P, and G. Bester (2013), “Large nuclear zero-point motion effect in semiconductor nanoclusters,” Phys. Rev. B 88

2013

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Hellman, O, P. Steneteg, I. A. Abrikosov, and S. I. Simak (2013), “Temperature dependent effective potential method for accurate free energy calculations of solids,” Phys. Rev. B 87

2013

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Li, X, J. T. Mullen, Z. Jin, K. M. Borysenko, M. Buongiorno Nardelli, and K. W. Kim (2013), “Intrinsic electrical transport properties of monolayer silicene and MoS 2

2013

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Lischner, J, D. Vigil-Fowler, and S. G. Louie (2013), “Physical origin of satellites in photoemission of doped graphene: An ab initio

2013

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Margine, E R, and F. Giustino (2013), “Anisotropic Migdal-Eliashberg theory using Wannier functions,” Phys. Rev. B 87

2013

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Monserrat, B, N. D. Drummond, and R. J. Needs (2013), “Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress,” Phys. Rev. B 87

2013

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Moser, S, L. Moreschini, J. Jaćimović, O. S. Barisić, H. Berger, A. Magrez, Y. J. Chang, K. S. Kim, A. Bostwick, E. Rotenberg, L. Forró, and M. Grioni (2013), “Tunable polaronic conduction in anatase TiO 2 ,” Phys. Rev. Lett. 110

2013

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Yin, Z P, A. Kutepov, and G. Kotliar (2013), “Correlation-enhanced electron-phonon coupling: Applications of G ​ W GW and screened hybrid functional to bismuthates, chloronitrides, and other high- T c {T}_{c} superconductors,” Phys. Rev. X 3

2013

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Antonius, G, S. Poncé, P. Boulanger, M. Côté, and X. Gonze (2014), “Many-body effects on the zero-point renormalization of the band structure,” Phys. Rev. Lett. 112

2014

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Bernardi, M, D. Vigil-Fowler, J. Lischner, J. B. Neaton, and S. G. Louie (2014), “ Ab initio

2014

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D’Innocenzo, V, G. Grancini, M. J. P. Alcocer, A. R. S. Kandada, S. D. Stranks, M. M. Lee, G. Lanzani, H. J. Snaith, and A. Petrozza (2014), “Excitons versus free charges in organo-lead tri-halide perovskites,” Nat. Commun. 5

2014

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Eiguren, A, and I. G. Gurtubay (2014), “Helmholtz Fermi surface harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals,” New J. Phys. 16

2014

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Errea, I, M. Calandra, and F. Mauri (2014), “Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides,” Phys. Rev. B 89

2014

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Giustino, F (2014), Materials Modelling using Density Functional Theory (Oxford University Press)

2014

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Guzzo, M, J. J. Kas, L. Sponza, C. Giorgetti, F. Sottile, D. Pierucci, M. G. Silly, F. Sirotti, J. J. Rehr, and L. Reining (2014), “Multiple satellites in materials with complex plasmon spectra: From graphite to graphene,” Phys. Rev. B 89

2014

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He, L, F. Liu, G. Hautier, M. J. T. Oliveira, M. A. L. Marques, F. D. Vila, J. J. Rehr, G.-M. Rignanese, and A. Zhou (2014), “Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations,” Phys. Rev. B 89

2014

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Himmetoglu, B, A. Janotti, H. Peelaers, A. Alkauskas, and C. G. Van de Walle (2014), “First-principles study of the mobility of SrTiO 3 {\mathrm{SrTiO}}_{3} ,” Phys. Rev. B 90

2014

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Kas, J J, J. J. Rehr, and L. Reining (2014), “Cumulant expansion of the retarded one-electron Green function,” Phys. Rev. B 90

2014

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Kawai, H, K. Yamashita, E. Cannuccia, and A. Marini (2014), “Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN,” Phys. Rev. B 89

2014

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Mandal, S, R. E. Cohen, and K. Haule (2014), “Strong pressure-dependent electron-phonon coupling in FeSe,” Phys. Rev. B 89

2014

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Margine, E R, and F. Giustino (2014), “Two-gap superconductivity in heavily n n -doped graphene: Ab initio

2014

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Monserrat, B, N. D. Drummond, C. J. Pickard, and R. J. Needs (2014), “Electron-phonon coupling and the metallization of solid helium at terapascal pressures,” Phys. Rev. Lett. 112

2014

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Monserrat, B, and R. J. Needs (2014), “Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study,” Phys. Rev. B 89

2014

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Park, C-H, N. Bonini, T. Sohier, G. Samsonidze, B. Kozinsky, M. Calandra, F. Mauri, and N. Marzari (2014), “Electron-phonon interactions and the intrinsic electrical resistivity of graphene,” Nano Letters 14

2014

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Patrick, C E, and F. Giustino (2014), “Unified theory of electron-phonon renormalization and phonon-assisted optical absorption,” J. Phys.: Condens. Matter 26

2014

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Pizzi, G, D. Volja, B. Kozinsky, M. Fornari, and N. Marzari (2014), “BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis,” Comput. Phys. Commun. 185

2014

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Restrepo, O D, K. E. Krymowski, J. Goldberger, and W. Windl (2014), “A first principles method to simulate electron mobilities in 2D materials,” New J. Phys. 16

2014

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Sohier, T, M. Calandra, C.-H. Park, N. Bonini, N. Marzari, and F. Mauri (2014), “Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and boltzmann equation,” Phys. Rev. B 90

2014

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Story, S M, J. J. Kas, F. D. Vila, M. J. Verstraete, and J. J. Rehr (2014), “Cumulant expansion for phonon contributions to the electron spectral function,” Phys. Rev. B 90

2014

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Xu, B, and M. J. Verstraete (2014), “First principles explanation of the positive Seebeck coefficient of lithium,” Phys. Rev. Lett. 112

2014

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Akashi, R, M. Kawamura, S. Tsuneyuki, Y. Nomura, and R. Arita (2015), “First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides,” Phys. Rev. B 91

2015

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Antonius, G, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, and M. Côté (2015), “Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure,” Phys. Rev. B 92

2015

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Aperis, A, P. Maldonado, and P. M. Oppeneer (2015), “ Ab initio

2015

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Bernardi, M, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, and S. G. Louie (2015), “ Ab

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Cao, K, F. Giustino, and P. G. Radaelli (2015), “Theory of electromagnons in CuO,” Phys. Rev. Lett. 114

2015

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Caruso, F, and F. Giustino (2015), “Spectral fingerprints of electron-plasmon coupling,” Phys. Rev. B 92

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Caruso, F, H. Lambert, and F. Giustino (2015), “Band structures of plasmonic polarons,” Phys. Rev. Lett. 114

2015

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Chen, C, J. Avila, E. Frantzeskakis, A. Levy, and M. C Asensio (2015), “Observation of a two-dimensional liquid of Fröhlich polarons at the bare SrTiO 3 surface,” Nat. Commun. 6

2015

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Engel, E A, B. Monserrat, and R. J. Needs (2015), “Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice,” J. Chem. Phys. 143

2015

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Faber, C, P. Boulanger, C. Attaccalite, E. Cannuccia, I. Duchemin, T. Deutsch, and X. Blase (2015), “Exploring approximations to the G ​ W GW self-energy ionic gradients,” Phys. Rev. B 91

2015

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Flores-Livas, J A, and A. Sanna (2015), “Superconductivity in intercalated group-IV honeycomb structures,” Phys. Rev. B 91

2015

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Friedrich, M, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr (2015), “Phonon dispersion and zero-point renormalization of LiNbO 3 from density-functional perturbation theory,” J. Phys. Condens. Matter 27

2015

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Kioupakis, E, D. Steiauf, P. Rinke, K. T. Delaney, and C. G. Van de Walle (2015), “First-principles calculations of indirect auger recombination in nitride semiconductors,” Phys. Rev. B 92

2015

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Komelj, M, and H. Krakauer (2015), “Electron-phonon coupling and exchange-correlation effects in superconducting H 3 ​ S {\mathrm{H}}_{3}\mathrm{S} under high pressure,” Phys. Rev. B 92

2015

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Li, W (2015), “Electrical transport limited by electron-phonon coupling from boltzmann transport equation: An ab initio

2015

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Liao, B, B. Qiu, J. Zhou, S. Huberman, K. Esfarjani, and G. Chen (2015), “Significant reduction of lattice thermal conductivity by the electron-phonon interaction in silicon with high carrier concentrations: A first-principles study,” Phys. Rev. Lett. 114

2015

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Lloyd-Williams, J H, and B. Monserrat (2015), “Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells,” Phys. Rev. B 92

2015

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Marini, A, S. Poncé, and X. Gonze (2015), “Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point,” Phys. Rev. B 91

2015

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Monserrat, B, E. A. Engel, and R. J. Needs (2015), “Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling,” Phys. Rev. B 92

2015

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Patrick, C E, K. W. Jacobsen, and K. S. Thygesen (2015), “Anharmonic stabilization and band gap renormalization in the perovskite CsSnI 3 ,” Phys. Rev. B 92

2015

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Peelaers, H, E. Kioupakis, and C. G. Van de Walle (2015), “Free-carrier absorption in transparent conducting oxides: Phonon and impurity scattering in SnO 2 {\mathrm{SnO}}_{2} ,” Phys. Rev. B 92

2015

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Poncé, S, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze (2015), “Temperature dependence of the electronic structure of semiconductors and insulators,” J. Chem. Phys. 143

2015

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Sjakste, J, N. Vast, M. Calandra, and F. Mauri (2015), “Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs,” Phys. Rev. B 92

2015

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Verdi, C, and F. Giustino (2015), “Fröhlich electron-phonon vertex from first principles,” Phys. Rev. Lett. 115

2015

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Zacharias, M, C. E. Patrick, and F. Giustino (2015), “Stochastic approach to phonon-assisted optical absorption,” Phys. Rev. Lett. 115

2015

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Zhou, J S, J. J. Kas, L. Sponza, I. Reshetnyak, M. Guzzo, C. Giorgetti, M. Gatti, F. Sottile, J. J. Rehr, and L. Reining (2015), “Dynamical effects in electron spectroscopy,” J. Chem. Phys. 143

2015

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Cancellieri, C, A. S. Mishchenko, U. Aschauer, A. Filippetti, C. Faber, O. S. Barišić, V. A. Rogalev, T. Schmitt, N. Nagaosa, and V. N. Strocov (2016), “Polaronic metal state at the LaAlO 3 /SrTiO 3 interface,” Nat. Commun. 7

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2016

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Gunst, T, T. Markussen, K. Stokbro, and M. Brandbyge (2016), “First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials,” Phys. Rev. B 93

2016

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Himmetoglu, B, and A. Janotti (2016), “Transport properties of KTaO 3 from first principles,” J. Phys.: Condens. Matter 28

2016

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Ichinokura, S, K. Sugawara, A. Takayama, T. Takahashi, and S. Hasegawa (2016), “Superconducting calcium-intercalated bilayer graphene,” ACS Nano 10

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Kim, T Y, C.-H. Park, and N. Marzari (2016), “The electronic thermal conductivity of graphene,” Nano Lett. 16

2016

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

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Nery, J P, and P. B. Allen (2016), “Influence of fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN,” Phys. Rev. B 94

2016

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Poncé, S, E. R. Margine, C. Verdi, and F. Giustino (2016), “EPW: Electron-phonon coupling, superconducting and transport properties using maximally localized wannier functions,” Comput. Phys. Commun. 209

2016

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Sano, W, T. Koretsune, T. Tadano, R. Akashi, and R. Arita (2016), “Effect of Van Hove singularities on high- T c {T}_{\mathrm{c}} superconductivity in H 3 S,” Phys. Rev. B 93

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Verdi, C, F. Caruso, and F. Giustino (2016), “Crossover from polaronic to fermi-liquid regime in transparent conducting oxides,” submitted

2016

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Villegas, C E P, A. R. Rocha, and A. Marini (2016), “Anomalous temperature dependence of the band gap in black phosphorus,” Nano Lett. 16

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Wang, Z, S. M. McKeown Walker, A. Tamai, Y. Wang, Z. Ristic, F. Y. Bruno, A. de la Torre, S. Riccò, N. C. Plumb, M. Shi, et al. (2016), “Tailoring the nature and strength of electron-phonon interactions in the SrTiO 3 (001) 2D electron liquid,” Nat. Mater. 15

2016

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

2016

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Zacharias, M, and F. Giustino (2016), “One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization,” Phys. Rev. B 94

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