First-principles calculation of electronic excitations in solids with SPEX

Zeitschrift fur Physikalische Chemie

Volumn 224, Issue 3-4, 2010, Pages 357-368

  Schindlmayr, Arno ^a   Friedrich, Christoph ^b   Şaşioǧlu, Ersoy ^b   Blügel, Stefan ^b  

^a UNIVERSITY OF PADERBORN   (Germany)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

Dielectric function; Many body perturbation theory; Quasiparticle band structure; Self energy; Spin waves

Indexed keywords

BAND STRUCTURE; CALCULATIONS; ELECTRON ENERGY LOSS SPECTROSCOPY; ENERGY DISSIPATION; RARE EARTHS; SPIN WAVES; TRANSITION METALS;

DIELECTRIC FUNCTIONS; ELECTRON ENERGY LOSS SPECTRUM; EXPERIMENTAL SPECTROSCOPY; FIRST-PRINCIPLES CALCULATION; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; MANY BODY PERTURBATION THEORY; QUASIPARTICLE BAND STRUCTURES; SELF ENERGY;

PERTURBATION TECHNIQUES;

EID: 77953307338     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2010.6110     Document Type: Article

References (39)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) B864.
2. W. Kohn and L. J. Sham, Phys. Rev. 140 (1965) A1133.
3. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865
4. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 78 (1997) 1396(E).
5. J. P. Perdew, M. Ernzerhof and K. Burke. J. Chem. Phys. 105 (1996) 9982.
6. J. Heyd, G. E. Scuseria and M. Ernzerhof, J. Chem. Phys. 118 (2003) 8207.
7. J. Heyd, G. E. Scuseria and M. Ernzerhof, J. Chem. Phys. 124 (2006) 219906(E).
8. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber and J. G. Ángyán, J. Chem. Phys. 124 (2006) 154709.
9. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber and J. G. Ángyán, J. Chem. Phys. 125 (2006) 249901(E).
10. G. D. Mahan, Many-Particle Physics. Plenum, New York (1990).
11. L. Hedin, Phys. Rev. 136 (1965) A796.
12. C. D. Spataru, S. Ismail-Beigi, L. X. Benedict and S. G. Louie, Appl. Phys. A 78 (2004) 1129.
13. M. Hedström, A. Schindlmayr and M. Scheffler, Phys. Status Solidi B 234 (2002) 346.
14. S. Goedecker, Rev. Mod. Phys. 71 (1999) 1085.
15. G. Onida, L. Reining and A. Rubio, Rev. Mod. Phys. 74 (2002) 601.
16. http://www.flapw.de/.
17. D. J. Singh, Planewaves, Pseudopotentials and the LAPW Method. Kluwer, Dordrecht (1994).
18. C. Friedrich, A. Schindlmayr, S. Blügel and T. Kotani, Phys. Rev. B 74 (2006) 045104.
19. T. Kotani and M. van Schilfgaarde, Solid State Commun. 121 (2002) 461.
20. C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R. W. Godby and M. Scheffler, Comput. Phys. Commun. 176 (2007) 1.
21. C. Friedrich, A. Schindlmayr and S. Blügel, Comput. Phys. Commun. 180 (2009) 347.
22. C. Friedrich, S. Blügel and A. Schindlmayr, Phys. Rev. B 81 (2010) 125102.
23. M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55 (1985) 1418.
24. R. W. Godby, M. Schlüter and L. J. Sham, Phys. Rev. Lett. 56 (1986) 2415.
25. K. van Benthem, C. Elsässer and R. H. French, J. Appl. Phys. 90 (2001) 6156.
26. G. Cappellini, S. Bouette-Russo, B. Amadon, C. Noguera and F. Finocchi, J. Phys.: Condens. Matter 12 (2000) 3671.
27. W. Ku and A. G. Eguiluz, Phys. Rev. Lett. 89 (2002) 126401.
28. M. L. Tiago, S. Ismail-Beigi and S. G. Louie, Phys. Rev. B 69 (2004) 125212.
29. M. Shishkin and G. Kresse, Phys. Rev. B 74 (2006) 035101.
30. M. van Schilfgaarde, T. Kotani and S. V. Faleev, Phys. Rev. B 74 (2006) 245125.
31. R. I. Gómez-Abal, X. Li, M. Scheffler and C. Ambrosch-Draxl, Phys. Rev. Lett. 101 (2008) 106404.
32. L. A. Feldkamp, M. B. Stearns and S. S. Shinozaki, Phys. Rev. B 20 (1979) 1310.
33. S. Botti, A. Schindlmayr, R. Del Sole and L. Reining, Rep. Prog. Phys. 70 (2007) 357.
34. S. Y. Savrasov, Phys. Rev. Lett. 81 (1998) 2570.
35. K. Karlsson and F. Aryasetiawan, Phys. Rev. B 62 (2000) 3006.
36. F. Aryasetiawan and K. Karlsson, Phys. Rev. B 60 (1999) 7419.
37. F. Freimuth, Y. Mokrousov, D. Wortmann, S. Heinze and S. Blügel, Phys. Rev. B 78 (2008) 035120.
38. E. Şaşioǧlu, A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, Phys. Rev. B 81 (2010) 054434.
39. C.-K. Loong, J. M. Carpenter, J. W. Lynn, R. A. Robinson and H. A. Mook, J. Appl. Phys. 55 (1984) 1895.