Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions

Journal of Physics Condensed Matter

Volumn 25, Issue 3, 2013, Pages

  Dixit, H ^a   Lamoen, D ^a   Partoens, B ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BRILLOUIN ZONES; COMPUTATIONAL EFFORT; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON EFFECTIVE MASS; INDIRECT BAND GAP; PLANE WAVE; PSEUDOPOTENTIAL APPROACH; QUASIPARTICLE BAND STRUCTURES; QUASIPARTICLE BANDS; ROCK-SALT STRUCTURE; SYMMETRY LINES; TECHNICAL DETAILS; WANNIER FUNCTIONS;

DENSITY FUNCTIONAL THEORY; ENERGY GAP;

CADMIUM COMPOUNDS;

CADMIUM DERIVATIVE; CADMIUM OXIDE; OXIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTROCHEMISTRY; PARTICLE SIZE; QUANTUM THEORY;

CADMIUM COMPOUNDS; COMPUTER SIMULATION; ELECTROCHEMISTRY; MODELS, CHEMICAL; OXIDES; PARTICLE SIZE; QUANTUM THEORY;

MLCS; MLOWN;

EID: 84872085454     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/3/035501     Document Type: Article

References (34)

1. Jefferson P H, Hatfield S A, Veal T D, King P D C, McConville C F, Zúñiga-Pérez J and Muñoz-Sanjosé V 2008 Appl. Phys. Lett. 92 022101
2. Li X, Gessert T A and Coutts T 2004 Appl. Surf. Sci. 223 138-43
3. Kammler D R, Harder B J, Hrabe N W, McDonald N M, Gonzaĺez G B, Penake D A and Mason T O 2002 J. Am. Ceram. Soc. 85 2345
4. Shigemori S, Nakamura A, Ishihara J, Aoki T and Temmyo J 2004 Japan. J. Appl. Phys. 43 L1088
5. Sadofev S, Blumstengel S, Cui J, Puls J, Rogaschewski S, Schafer P and Henneberger F 2006 Appl. Phys. Lett. 89 201907 (Pubitemid 44772452)
6. Gupta R K, Ghosh K, Patel R, Mishra S R and Kahol P K 2008 Mater. Lett. 62 3373
7. Dou Y, Egdell R G, Law D S L, Harrison N M and Searle B G 1998 J. Phys.: Condens. Matter 10 8447
8. Schleife A, Fuchs F, Furthmuller J and Bechstedt F 2006 Phys. Rev. B 73 245212 (Pubitemid 43938703)
9. Burbano M, Scanlon D O and Watson G W 2011 J. Am. Chem. Soc. 133 15065
10. Dixit H, Saniz R, Cottenier S, Lamoen D and Partoens B 2012 J. Phys.: Condens. Matter 24 205503
11. Aulbur W G, Jönsson L and Wilkins J W 2000 Solid State Phys. 54 1
12. Wei S-H and Zunger A 1988 Phys. Rev. B 37 8958
13. Rohlfing M, Krüger P and Pollmann J 1995 Phys. Rev. Lett. 75 3489
14. Rohlfing M, Krüger P and Pollmann J 1998 Phys. Rev. B 57 6485
15. Wannier G H 1937 Phys. Rev. 52 191
16. Boys S F 1960 Rev. Mod. Phys. 32 296
17. Foster J M and Boys S F 1960 Rev. Mod. Phys. 32 300
18. Marzari N and Vanderbilt D 1997 Phys. Rev. B 56 12847
19. Yates J R, Wang X, Vanderbilt D and Souza I 2007 Phys. Rev. B 75 195121
20. Hamann D R and Vanderbilt D 2009 Phys. Rev. B 79 045109
21. Gonze X et al 2002 Comput. Mater. Sci. 25 478 (Pubitemid 35251749)
22. Gonze X et al 2005 Z. Kristallogr. 220 558 (Pubitemid 40778240)
23. Bruneval F, Vast N and Reining L 2006 Phys. Rev. B 74 045102 (Pubitemid 44015533)
24. Gonze X et al 2009 Comput. Phys. Commun. 180 2582
25. Mostofi A A, Yates J R, Lee Y-S, Souza I, Vanderbilt D and Marzari N 2008 Comput. Phys. Commun. 178 685
26. Monkhorst H D and Pack J D 1976 Phys. Rev. B 13 5188
27. http://opium.sourceforge.net/index.html
28. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
29. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
30. Godby R W and Needs R J 1989 Phys. Rev. Lett. 62 1169
31. King P D C, Veal T D, Schleife A, Zúñiga-Pérez J, Martel B, Jefferson P H, Fuchs F, Muñoz-Sanjosé V, Bechstedt F and McConville C F 2009 Phys. Rev. B 79 205205
32. McGuinness C, Stagarescu C B, Ryan P J, Downes J E, Fu D and Smith K E 2003 Phys. Rev. B 68 165104
33. Schleife A, Rödl C, Fuchs F, Furthmuller J and Bechstedt F 2009 Phys. Rev. B 80 035112
34. Jefferson P H, Hatfield S A, Veal T D, King P D C, McConville C F, Zúñiga-Pérez J and Muñoz-Sanjosé V 2008 Appl. Phys. Lett. 92 022101