First-principle study of native defects in CuScO2 and CuYO 2

Chinese Physics B

Volumn 17, Issue 11, 2008, Pages 4279-4284

  Fang, Zhi Jie ^a,b   Shi, Li Jie ^b   Liu, Yong Hui ^b  

^a CHINA UNIVERSITY OF MINING AND TECHNOLOGY   (China)

^b INSTITUTE OF SEMICONDUCTORS   (China)

Author keywords

CuMO2; Native defects; Vienna ab initio simulation package (VASP)

Indexed keywords

COPPER; DEFECTS; ELECTRONIC STRUCTURE; OXYGEN; SCANDIUM; SCANDIUM COMPOUNDS; SOLID STATE PHYSICS;

ANTISITES; CHARGE STATE; CUMO2; FIRST-PRINCIPLE CALCULATIONS; FIRST-PRINCIPLE STUDIES; FORMATION ENERGIES; INTERSTITIALS; N-TYPE CONDUCTIVITIES; NATIVE DEFECTS; OXYGEN ANTISITE; OXYGEN-RELATED DEFECTS; P -TYPE CONDUCTIVITIES; RICH CONDITIONS; TRANSPARENT CONDUCTING OXIDES; VIENNA AB-INITIO SIMULATION PACKAGE (VASP);

OXYGEN VACANCIES;

EID: 62649095783     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/17/11/053     Document Type: Article

References (31)

1. Lewis B G and Pannine D C 2000 Mater. Res. Bull 20 22
2. Kawazoe H, Yasukawa M, Hyodo H, Kurita M, Yanagi H and Hosono H 1997 Nature 389 939
3. Nie X, Wei S H and Zhang S B 2002 Phys. Rev. Lett. 88 066405
4. Yanagi H, Inoue S, Ueda K, Kawazoe H and Hosono H 2000 J. Appl. Phys. 88 4159
5. Yanagi H, Kawazoe H, Kudo A, Yasukawa M and Hosono H 2000 J. Electroceram. 4 427
6. Katayama-Ylshida H, Koyanagi T, Funashima H, Harima H and Yanase A 2003 Solid State Commun. 126 135
7. Koyanagi T, Harima H, Yanase A and Katayama-Yoshida H 2003 J. Phys. Chem. Solid. 64 144
8. Hamada I and Katayama-Yoshida H 2003 Physica B 376 808
9. Ueda K, Hase T, Yanagi H, Kawazoe H, Hosono H, Ohta H, Orita M and Hirano M 2001 J. Appl. Phys. 89 1790
10. Yanagi H, Hase T, Ibuki S, Ueda K and Hosono H 2001 Appl. Phys. Lett. 78 1583
11. Mattheiss L F 1993 Phys. Rev. B 48 18300
12. Cava R J, Zandbergen H W, Ramirez A P, Takagi H, Chen C T, Krajewski J J, Peck W F, Waszczak J V, Meigs G, Roth R S and Schneemeyer L F 1993 J. Solid State Chem. 104 437
13. Duan N, Sleight W A, Jayaraj M K and Tate J 2000 Appl. Phys. Lett. 77 1
14. Van-Tendeloo G, Garlea O, Darie C, Bougerol-Chaillout C and Bordet P J 2001 Solid State Chem. 156 428
15. Ingram B J, Harder B J and Hrabe N W 2004 Chem. Mat. 16 5623
16. Ingram B J, Mason T O and Asahi R 2001 Phys. Rev. B 64 155114
17. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
18. Kohn W and Sham L J 1964 Phys. Rev. A 140 1133
19. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
20. Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
21. Blöchl P E 1994 Phys. Rev. B 50 17953
22. Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
23. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
24. Pack J D and Monkhorst H J 1977 Phys. Rev. B 16 1748
25. Li J, Alexandre F, Yokochi T and Arthur W Sleight 2004 Solid State Sci. 6 831
26. Wei S H 2004 Comput. Mat. Sci. 30 337
27. Zhang S B, Wei S H, Zunger A and Katayama-Yoshida H 1998 Phys. Rev. B 57 964
28. Wei S H and Zhang S B 2002 Phys. Rev. B 66 155211
29. Murnaghan F D 1944 Proc. Natl. Acad. Sci. U.S.A. 30 244
30. Koehler B U and Jansen M Z 1986 Anorg. Allg. Chem. 543 73
31. Doumerc J P, Ammar A, Wichainchai A, Pouchard M and Hagenmuller P 1987 J. Phys. Chem. Solids 48 37