Cu2O behavior under pressure: An ab initio study

Journal of Physics Condensed Matter

Volumn 23, Issue 4, 2011, Pages

  Cortona, P ^a   Mebarki, M ^a,b  

^a ECOLE CENTRALE PARIS   (France)

^b UNIVERSITÉ MOULOUD MAMMERI   (Algeria)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; APPLIED PRESSURE; BULK MODULUS; CRYSTALLOGRAPHIC PHASIS; CUPROUS OXIDE; DENSITY-FUNCTIONAL THEORY CALCULATIONS; GENERALIZED GRADIENT APPROXIMATIONS; GIBBS ENERGY; MAXIMUM PRESSURE; PERDEW-BURKE-ERNZERHOF; ROOM TEMPERATURE; TETRAGONAL DEFORMATION; TRANSITION PRESSURE; ZERO PRESSURE;

DEFORMATION; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS;

PHASE TRANSITIONS;

EID: 78651490647     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/4/045502     Document Type: Article

References (46)

1. Zuo J M, O'Keeffe M and Spence J C H 1999 Nature 401 49
2. Lippmann T and Schneider J R 2000 J. Appl. Crystallogr. 33 156
3. http://hasyweb.desy.de/science/groups/haxs-group/ecds/ecds02.html# sfs
4. Lippmann T and Schneider J R 2000 Acta Crystallogr. A 56 575
5. Bader R F W 1994 Atoms in Molecules: A Quantum Theory (Oxford: Clarendon)
6. Laskowski R, Blaha P and Schwarz K 2003 Phys. Rev. B 67 075102
7. Filippetti A and Fiorentini V 2005 Phys. Rev. B 72 035128
8. Gordienko A B, Zhuravlev Y N and Fedorov D G 2007 Phys. Solid State 49 223
9. Besenbacker F and Norskov J K 1993 Prog. Surf. Sci. 44 5
10. Tjeng L H, Meinders M B J and Sawatzky G A 1990 Surf. Sci. 233 163
11. Cortona P and Sapet C 2004 Surf. Sci. 566-568 1102
12. Cortona P and Sapet C 2005 Surf. Sci. 585 155
13. Soon A, Todorova M, Delley B and Stampfl C 2006 Phys. Rev. B 73 165424
14. Soon A, Söhnel T and Idriss H 2005 Surf. Sci. 579 131
15. Islam M M, Diawara B, Maurice V and Marcus P 2009 J. Mol. Struct. THEOCHEM 903 41
16. Ruiz E, Alvarez S, Alemany P and Evarestov R A 1997 Phys. Rev. B 56 7189
17. Martinez-Ruiz A, Moreno M G and Takeuchi N 2003 Solid State Sci. 5 291
18. Bruneval F, Vast N, Reining L, Izquierdo M, Sirotti F and Barrett N 2006 Phys. Rev. Lett. 97 267601
19. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
20. Bohnen K P, Heid R, Pintschovius L, Soon A and Stampfl C 2009 Phys. Rev. B 80 134304
21. Kalliomäki M, Meisalo V and Laisaar A 1979 Phys. Status Solidi a 56 K127
22. Werner A and Hochheimer H D 1982 Phys. Rev. B 25 5929
23. Machon D, Sinitsyn V V, Dmitriev V P, Bdikin I K, Dubrovinsky L S, Kuleshov I V, Ponyatovsky E G and Weber H P 2003 J. Phys.: Condens. Matter 15 7227
24. Sinitsyn V V, Dmitriev V P, Bdikin I K, Machon D, Dubrovinsky L S, Ponyatovsky E G and Weber H P 2004 JETP Lett. 80 704
25. Gonze X et al 2009 Comput. Phys. Commun. 180 2582
26. Fuchs M and Scheffler M 1999 Comput. Phys. Commun. 119 67
27. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
28. Marini A, Onida G and Del Sole R 2001 Phys. Rev. B 64 195125
29. Hamann D R 1989 Phys. Rev. B 40 2980
30. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
31. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
32. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
33. Cortona P, Villafiorita Monteleone A and Becker P 1995 Int. J. Quantum Chem. 56 831
34. Cortona P and Villafiorita Monteleone A 1996 J. Phys.: Condens. Matter 8 8983
35. Cortona P and Masri P 1998 J. Phys.: Condens. Matter 10 8947
36. Cortona P 2004 Int. J. Quantum Chem. 99 828
37. Sanson A, Rocca F, Dalba G, Fornasini P, Grisenti R, Dapiaggi M and Artioli G 2006 Phys. Rev. B 73 214305
38. Beg M M and Shapiro S M 1976 Phys. Rev. B 13 1728
39. Hallberg J and Hanson R C 1970 Phys. Status Solidi 42 305
40. Born M and Huang K 1954 Dynamical Theory of Crystal Lattices (Oxford: Oxford University Press)
41. Wang J, Yip S, Phillpot S R and Wolf D 1993 Phys. Rev. Lett. 71 4182
42. Wallace D C 1972 Thermodynamics of Crystals (New York: Wiley)
43. Sin'ko G V and Smirnov N A 2002 J. Phys.: Condens. Matter 14 6989
44. Becke A D 1988 Phys. Rev. A 38 3098
45. Tognetti V, Cortona P and Adamo C 2008 J. Chem. Phys. 128 034101
46. Tognetti V, Cortona P and Adamo C 2008 Chem. Phys. Lett. 460 536