Towards a mechanism underlying the stability of the tetragonal Cuo phase: Comparison with NiO and CoO by hybrid density functional calculation

Chinese Physics Letters

Volumn 31, Issue 2, 2014, Pages

  Wang, Fang Fang ^a,b   Wei, Peng Yue ^b   Ding, Xue Yong ^c   Xing, Xian Ran ^a   Chen, Xing Qiu ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

^b INSTITUTE OF METAL RESEARCH   (China)

^c NORTHEASTERN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER OXIDES; DENSITY FUNCTIONAL THEORY; METASTABLE PHASES; NICKEL OXIDE; PULSED LASER DEPOSITION; PULSED LASERS;

CRYSTAL FIELD SPLITTINGS; ELECTRONIC CONFIGURATION; HYBRID DENSITY FUNCTIONAL CALCULATIONS; HYBRID DENSITY FUNCTIONAL THEORY; METASTABLES; ORBITAL ORDER; PHASE COMPARISON; PULSED-LASER DEPOSITION; STABILITY MECHANISMS; SYNTHESISED;

COBALT COMPOUNDS;

EID: 84893624199     PISSN: 0256307X     EISSN: 17413540     Source Type: Journal    
DOI: 10.1088/0256-307X/31/2/027402     Document Type: Article

References (23)

1. Wells A F 1962 Structural Inorganic Chemistry 3rd edn (Oxford: Oxford University Press) 457
2. Forsyth J B and Hull S 1991 J. Phys.: Condens. Matter 3 5257
3. Filippetti A and Fiorentini V 2005 Phys. Rev. Lett. 95 086405 (Pubitemid 41505955)
4. Siemons W, Koster G, Blank D H A, Hammond R H, Geballe T H and Beasley M R 2009 Phys. Rev. B 79 195122
5. Chen X Q, Fu C L, Franchini C and Podloucky R 2009 Phys. Rev. B 80 094527
6. Franchini C, Chen X Q and Podloucky R 2011 J. Phys.: Condens. Matter 23 045004
7. Yang B X, Thurston T R, Tranquada J M and Shirane G 1989 Phys. Rev. B 39 4343
8. Grant P M 2008 J. Phys.: Conf. Ser. 129 012042
9. Becke A D 1993 J. Chem. Phys. 98 1372
10. Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys. 125 224106 (Pubitemid 44927407)
11. Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15 (Pubitemid 126412269)
12. Paier J, Hirschl R, Marsman M and Kresse G 2005 J. Chem. Phys. 122 234102 (Pubitemid 41100390)
13. Franchini C, Bayer V, Podloucky R, Paier J and Kresse G 2005 Phys. Rev. B 72 045132 (Pubitemid 41526561)
14. Franchini C, Podloucky R, Paier J, Marsman M and Kresse G 2007 Phys. Rev. B 75 195128
15. Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
16. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
17. Himmetoglu B, Wentzcovitch R M and Cococcioni M 2011 Phys. Rev. B 84 115108
18. Jauch W, Reehuis M, Bleif H J, Kubanek F and Pattison P 2001 Phys. Rev. B 64 052102
19. Fender B E F, Jacobson A J and Wedgwood F A 1968 J. Chem. Phys. 48 990
20. Tombs N C and Rooksby H P 1950 Nature 165 442
21. Barrett C A and Evans E B 1964 J. Am. Ceram. Soc. 47 533
22. van Elp J, Wieland J L, Eskes H, Kuiper P, Sawatzky G A, de Groot F M F and Turner T S 1991 Phys. Rev. B 44 6090
23. Sawatzky G A and Allen J W 1984 Phys. Rev. Lett. 53 2339