First-principles dynamics of electrons and phonons*

Colloquium
Part of the following topical collections:
  1. Topical issue: Ψk Volker Heine Young Investigator Award – 2015 Finalists

Abstract

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics, and transport of electrons and phonons. Application of these first-principles calculations in electronics, lighting, spectroscopy, and renewable energy are discussed.

References

  1. 1.
    J.M. Ziman, Electrons and Phonons (Oxford University Press, 1960)Google Scholar
  2. 2.
    G.D. Mahan, Condensed Matter in a Nutshell (Princeton University Press, 2010)Google Scholar
  3. 3.
    D. Broido, M. Malorny, G. Birner, N. Mingo, D. Stewart, Appl. Phys. Lett. 91, 231922 (2007)ADSCrossRefGoogle Scholar
  4. 4.
    M. Zebarjadi, K. Esfarjani, M. Dresselhaus, Z. Ren, G. Chen, Energy Environ. Sci. 5, 5147 (2012)CrossRefGoogle Scholar
  5. 5.
    E.F. Schubert, T. Gessmann, J.K. Kim, Light Emitting Diodes (Wiley Online Library, 2005)Google Scholar
  6. 6.
    A.M. Stoneham, Rep. Prog. Phys. 44, 1251 (1981)ADSCrossRefGoogle Scholar
  7. 7.
    P.T. Landsberg, Phys. Stat. Sol. B 41, 457 (1970)ADSCrossRefGoogle Scholar
  8. 8.
    I. Žutić, J. Fabian, S. Das Sarma, Rev. Mod. Phys. 76, 323 (2004)ADSCrossRefGoogle Scholar
  9. 9.
    M.A. Nielsen, I.L. Chuang, Quantum Computation and Quantum Information (Cambridge University Press, 2010)Google Scholar
  10. 10.
    M. Wu, J. Jiang, M. Weng, Phys. Rep. 493, 61 (2010)ADSMathSciNetCrossRefGoogle Scholar
  11. 11.
    L. Chirolli, G. Burkard, Adv. Phys. 57, 225 (2008)ADSCrossRefGoogle Scholar
  12. 12.
    J. Shah, in Ultrafast Spectroscopy of Semiconductors and Semiconductor Nanostructures (Springer, 1999), Vol. 115Google Scholar
  13. 13.
    M.S. Hybertsen, S.G. Louie, Phys. Rev. B 34, 5390 (1986)ADSCrossRefGoogle Scholar
  14. 14.
    G. Onida, L. Reining, A. Rubio, Rev. Mod. Phys. 74, 601 (2002)ADSCrossRefGoogle Scholar
  15. 15.
    M. Rohlfing, S.G. Louie, Phys. Rev. B 62, 4927 (2000)ADSCrossRefGoogle Scholar
  16. 16.
    S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001)ADSCrossRefGoogle Scholar
  17. 17.
    B.K. Ridley, Quantum Processes in Semiconductors (Oxford University Press, 2013)Google Scholar
  18. 18.
    C. Pellegrini, A. Marinelli, S. Reiche, Rev. Mod. Phys. 88, 015006 (2016)ADSCrossRefGoogle Scholar
  19. 19.
    C. Bostedt, S. Boutet, D.M. Fritz, Z. Huang, H.J. Lee, H.T. Lemke, A. Robert, W.F. Schlotter, J.J. Turner, G.J. Williams, Rev. Mod. Phys. 88, 015007 (2016)ADSCrossRefGoogle Scholar
  20. 20.
    R.M. Martin, Electronic Structrure: Basic Theory and Practical Methods (Cambridge University Press, 2008)Google Scholar
  21. 21.
    M.A. Marques, A. Castro, G.F. Bertsch, A. Rubio, Comp. Phys. Commun. 151, 60 (2003)ADSCrossRefGoogle Scholar
  22. 22.
    A. Castro, M.A.L. Marques, A. Rubio, J. Chem. Phys. 121, 3425 (2004)ADSCrossRefGoogle Scholar
  23. 23.
    S.M. Falke et al., Science 344, 1001 (2014)ADSCrossRefGoogle Scholar
  24. 24.
    C.A. Rozzi et al., Nat. Commun. 4, 1602 (2013)CrossRefGoogle Scholar
  25. 25.
    C.F. Craig, W.R. Duncan, O.V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005)ADSCrossRefGoogle Scholar
  26. 26.
    M.R. Provorse, C.M. Isborn, Int. J. Quantum Chem. 116, 739 (2016)CrossRefGoogle Scholar
  27. 27.
    G.D. Mahan, Many-Particle Physics (Springer, 2000)Google Scholar
  28. 28.
    P. Coleman, Introduction to Many-Body Physics (Cambridge University Press, 2015)Google Scholar
  29. 29.
    L.P. Kadanoff, arXiv:1403.6162 (2014)
  30. 30.
    H. Haug, A.P. Jauho, M. Cardona, in Quantum Kinetics in Transport and Optics of Semiconductors (Springer, 2008), Vol. 2Google Scholar
  31. 31.
    G. Stefanucci, R. van Leeuwen, Nonequilibrium Many-Body Theory of Quantum Systems: A Modern Introduction (Cambridge University Press, 2013)Google Scholar
  32. 32.
    J.J. Sakurai, J. Napolitano, Modern Quantum Mechanics (Addison-Wesley, 2011)Google Scholar
  33. 33.
    M. Bernardi, D. Vigil-Fowler, J. Lischner, J.B. Neaton, S.G. Louie, Phys. Rev. Lett. 112, 257402 (2014)ADSCrossRefGoogle Scholar
  34. 34.
    M. Bernardi, D. Vigil-Fowler, C.S. Ong, J.B. Neaton, S.G. Louie, Proc. Natl. Acad. Sci. USA 112, 5291 (2015)ADSCrossRefGoogle Scholar
  35. 35.
    M. Bernardi, J. Mustafa, J.B. Neaton, S.G. Louie, Nat. Commun. 6, 7044 (2015)ADSCrossRefGoogle Scholar
  36. 36.
    O. Restrepo, K. Varga, S. Pantelides, Appl. Phys. Lett. 94, 212103 (2009)ADSCrossRefGoogle Scholar
  37. 37.
    J. Mustafa, M. Bernardi, J.B. Neaton, S.G. Louie, Phys. Rev. B 94, 155105 (2016)ADSCrossRefGoogle Scholar
  38. 38.
    F. Giustino, arXiv:1603.06965 (2016)
  39. 39.
    E. Cannuccia, A. Marini, Eur. Phys. J. B 85, 320 (2012)ADSCrossRefGoogle Scholar
  40. 40.
    G. Deinzer, G. Birner, D. Strauch, Phys. Rev. B 67, 144304 (2003)ADSCrossRefGoogle Scholar
  41. 41.
    P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009)Google Scholar
  42. 42.
    H. Bruus, K. Flensberg, Many-Body Quantum Theory in Condensed Matter Physics: an Introduction (OUP, Oxford, 2004)Google Scholar
  43. 43.
    A.A. Mostofi, J.R. Yates, Y.S. Lee, I. Souza, D. Vanderbilt, N. Marzari, Comput. Phys. Commun. 178, 685 (2008)ADSCrossRefGoogle Scholar
  44. 44.
    F. Giustino, M.L. Cohen, S.G. Louie, Phys. Rev. B 76, 165108 (2007)ADSCrossRefGoogle Scholar
  45. 45.
    F. Giustino, S.G. Louie, M.L. Cohen, Phys. Rev. Lett. 105, 265501 (2010)ADSCrossRefGoogle Scholar
  46. 46.
    G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, M. Côté, Phys. Rev. B 92, 085137 (2015)ADSCrossRefGoogle Scholar
  47. 47.
    A. Marini, C. Hogan, M. Gruning, D. Varsano, Comput. Phys. Commun. 180, 1392 (2009)ADSCrossRefGoogle Scholar
  48. 48.
    J. Deslippe, G. Samsonidze, D.A. Strubbe, M. Jain, M.L. Cohen, S.G. Louie, Comput. Phys. Commun. 183, 1269 (2012)ADSCrossRefGoogle Scholar
  49. 49.
    X. Gonze et al., Comput. Mater. Sci. 25, 478 (2002)CrossRefGoogle Scholar
  50. 50.
    X. Gonze et al., Comput. Phys. Commun. 180, 2582 (2009)ADSCrossRefGoogle Scholar
  51. 51.
    M. Takeshima, Phys. Rev. B 25, 5390 (1982)ADSCrossRefGoogle Scholar
  52. 52.
    M. Govoni, I. Marri, S. Ossicini, Phys. Rev. B 84, 075215 (2011)ADSCrossRefGoogle Scholar
  53. 53.
    T. Kotani, M. van Schilfgaarde, Phys. Rev. B 81, 125201 (2010)ADSCrossRefGoogle Scholar
  54. 54.
    D. Sangalli, A. Marini, J. Phys.: Conf. Ser. 609, 12006 (2015)ADSGoogle Scholar
  55. 55.
    M. Cini, Solid State Commun. 24, 681 (1977)ADSCrossRefGoogle Scholar
  56. 56.
    M. Takeshima, Phys. Rev. B 26, 917 (1982)ADSCrossRefGoogle Scholar
  57. 57.
    S. Picozzi, R. Asahi, C. Geller, A. Freeman, Phys. Rev. Lett. 89, 197601 (2002)ADSCrossRefGoogle Scholar
  58. 58.
    D. Steiauf, E. Kioupakis, C.G. Van de Walle, ACS Photon. 1, 643 (2014)Google Scholar
  59. 59.
    E. Kioupakis, D. Steiauf, P. Rinke, K.T. Delaney, C.G. Van de Walle, Phys. Rev. B 92, 035207 (2015)Google Scholar
  60. 60.
    P. Echenique, J. Pitarke, E. Chulkov, A. Rubio, Chem. Phys. 251, 1 (2000)ADSCrossRefGoogle Scholar
  61. 61.
    E. Kioupakis, P. Rinke, K.T. Delaney, C.G. Van de Walle, Appl. Phys. Lett. 98, 161107 (2011)Google Scholar
  62. 62.
    X. Gonze, Phys. Rev. A 52, 1096 (1995)ADSCrossRefGoogle Scholar
  63. 63.
    R.A. Cowley, Rep. Prog. Phys. 31, 123 (1968)ADSCrossRefGoogle Scholar
  64. 64.
    R.A. Cowley, in Phonons in Perfect Lattices and in Lattices with Imperfections, edited by R.W.H. Stevenson (Plenum Press, New York, 1966), Chap. 7, pp. 170–207Google Scholar
  65. 65.
    A. Debernardi, Phys. Rev. B 57, 12847 (1998)ADSCrossRefGoogle Scholar
  66. 66.
    A. Debernardi, S. Baroni, E. Molinari, Phys. Rev. Lett. 75, 1819 (1995)ADSCrossRefGoogle Scholar
  67. 67.
    S. Narasimhan, D. Vanderbilt, Phys. Rev. B 43, 4541 (1991)ADSCrossRefGoogle Scholar
  68. 68.
    C.W. Li, X. Tang, J.A. Munoz, J.B. Keith, S.J. Tracy, D.L. Abernathy, B. Fultz, Phys. Rev. Lett. 107, 195504 (2011)ADSCrossRefGoogle Scholar
  69. 69.
    N. Bonini, M. Lazzeri, N. Marzari, F. Mauri, Phys. Rev. Lett. 99, 176802 (2007)ADSCrossRefGoogle Scholar
  70. 70.
    J. Noffsinger, F. Giustino, B.D. Malone, C.H. Park, S.G. Louie, M.L. Cohen, Comput. Phys. Commun. 181, 2140 (2010)ADSCrossRefGoogle Scholar
  71. 71.
    N.W. Ashcroft, N.D. Mermin, Solid State Physics (Saunders, Philadelphia, 1976)Google Scholar
  72. 72.
    H. Smith, H.H. Jensen, Transport Phenomena (Oxford Science Publications, 1989)Google Scholar
  73. 73.
    G. Fugallo, M. Lazzeri, L. Paulatto, F. Mauri, Phys. Rev. B 88, 045430 (2013)ADSCrossRefGoogle Scholar
  74. 74.
    W. Li, Phys. Rev. B 92, 075405 (2015)ADSCrossRefGoogle Scholar
  75. 75.
    W. Li, J. Carrete, N.A. Katcho, N. Mingo, Comput. Phys. Commun. 185, 1747 (2014)ADSCrossRefGoogle Scholar
  76. 76.
    G. Romano, K. Esfarjani, D.A. Strubbe, D. Broido, A.M. Kolpak, Phys. Rev. B 93, 035408 (2016)ADSCrossRefGoogle Scholar
  77. 77.
    J. Zhou, B. Liao, B. Qiu, S. Huberman, K. Esfarjani, M.S. Dresselhaus, G. Chen, Proc. Natl. Ac. Sci. USA 112, 14777 (2015)ADSCrossRefGoogle Scholar
  78. 78.
  79. 79.
    A. Stan, N.E. Dahlen, R. van Leeuwen, J. Chem. Phys. 130, 224101 (2009)ADSCrossRefGoogle Scholar
  80. 80.
    L.P. Kadanoff, G. Baym, Quantum Statistical Mechanics (WA Benjamin, Inc. New York, 1962)Google Scholar
  81. 81.
    D. Sangalli, A. Marini, EPL 110, 47004 (2015)ADSCrossRefGoogle Scholar
  82. 82.
    G. Pizzi, D. Volja, B. Kozinsky, M. Fornari, N. Marzari, Comput. Phys. Commun. 185, 422 (2014)ADSCrossRefGoogle Scholar
  83. 83.
    V. Lordi, P. Erhart, D. Åberg, Phys. Rev. B 81, 235204 (2010)ADSCrossRefGoogle Scholar
  84. 84.
    L. Shi, L.W. Wang, Phys. Rev. Lett. 109, 245501 (2012)ADSCrossRefGoogle Scholar
  85. 85.
    G.K. Madsen, D.J. Singh, Comput. Phys. Commun. 175, 67 (2006)ADSCrossRefGoogle Scholar
  86. 86.
    J.J. Zhou, M. Bernardi, arXiv:1608.03514 (2016)
  87. 87.
    M. Bernardi, J.C. Grossman, Energy Environ. Sci. 9, 2197 (2016)CrossRefGoogle Scholar
  88. 88.
    M. Palummo, M. Bernardi, J.C. Grossman, Nano Lett. 15, 2794 (2015)ADSCrossRefGoogle Scholar
  89. 89.
    A. McAllister, D. Aberg, A. Schleife, E. Kioupakis, Appl. Phys. Lett. 106, 141901 (2015)ADSCrossRefGoogle Scholar
  90. 90.
    A. Ward, D. Broido, D.A. Stewart, G. Deinzer, Phys. Rev. B 80, 125203 (2009)ADSCrossRefGoogle Scholar
  91. 91.
    A. Cepellotti, G. Fugallo, L. Paulatto, M. Lazzeri, F. Mauri, N. Marzari, Nat. Commun. 6, 6400 (2015)ADSCrossRefGoogle Scholar
  92. 92.
    B. Liao, B. Qiu, J. Zhou, S. Huberman, K. Esfarjani, G. Chen, Phys. Rev. Lett. 114, 115901 (2015)ADSCrossRefGoogle Scholar
  93. 93.
    A.J. Minnich, J. Johnson, A. Schmidt, K. Esfarjani, M. Dresselhaus, K.A. Nelson, G. Chen, Phys. Rev. Lett. 107, 095901 (2011)ADSCrossRefGoogle Scholar
  94. 94.
    A.J. Minnich, Phys. Rev. Lett. 109, 205901 (2012)ADSCrossRefGoogle Scholar
  95. 95.
    A. Minnich, M. Dresselhaus, Z. Ren, G. Chen, Energy Env. Sci. 2, 466 (2009)CrossRefGoogle Scholar
  96. 96.
    J. Zhou, B. Liao, G. Chen, Semicond. Sci. Technol. 31, 043001 (2016)ADSCrossRefGoogle Scholar
  97. 97.
    N. Balkan, Hot Electrons in Semiconductors: Physics and Devices (Oxford University Press, 1998)Google Scholar
  98. 98.
    D. Lock, K. Rusimova, T. Pan, R.E. Palmer, P. Sloan, Nat. Commun. 6, 8365 (2015)ADSCrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Department of Applied Physics and Materials ScienceSteele Laboratory, California Institute of TechnologyPasadenaUSA

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