First-principles study of the electronic and magnetic structures of CaCu3Ti4O12

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 344, Issue 2-4, 2005, Pages 238-246

  Li, Guo Ling ^a   Yin, Zhen ^a   Zhang, Ming Sheng ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; DIELECTRIC MATERIALS; ENERGY GAP; FREQUENCY MODULATION; MAGNETIC MOMENTS; MAGNETIC STRUCTURE; METHOD OF MOMENTS; PEROVSKITE;

FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; HIGH DIELECTRIC CONSTANTS; LOCAL SPIN DENSITY APPROXIMATION; MAGNETIC EXCITATIONS; PEROVSKITE-RELATED OXIDES; SEMI-CONDUCTING PROPERTY; SUPEREXCHANGE INTERACTION;

BORON COMPOUNDS;

EID: 24044457649     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2005.07.005     Document Type: Article

References (36)

1. Z. Zeng, M. Greenblatt, M.A. Subramanian, and M. Croft Phys. Rev. Lett. 82 1999 3164
2. J.A. Alonso, J. Sánchez-Benítez, A. De Andrés, M.J. Martínez-Lope, M.T. Casais, and J.L. Martínez Appl. Phys. Lett. 83 2003 2623
3. M.A. Subramanian, D. Li, N. Duan, B.A. Reisner, and A.W. Sleight J. Solid State Chem. 151 2000 323
4. A.P. Ramirez, M.A. Subramanian, M. Gardel, G. Blumberg, D. Li, T. Vogt, and S.M. Shapiro Solid State Commun. 115 2000 217
5. C.C. Homes, T. Vogt, S.M. Shapiro, S. Wakimoto, and A.P. Ramirez Science 293 2001 673
6. S.-Y. Chung, I.-D. Kim, and S.-J.L. Kang Nature Mater. 3 2004 774
7. D.C. Sinclair, T.B. Adams, F.D. Morrison, and A.R. West Appl. Phys. Lett. 80 2002 2153
8. C.C. Homes, T. Vogt, S.M. Shapiro, S. Wakimoto, M.A. Subramanian, and A.P. Ramirez Phys. Rev. B 67 2003 092106
9. A. Collomb, D. Samaras, B. Bochu, and J.C. Joubert Phys. Status Solidi A 41 1977 459
10. A. Koitzsch, G. Blumberg, A. Gozar, B. Dennis, A.P. Ramirez, S. Trebst, and S. Wakimoto Phys. Rev. B 65 2002 052406
11. Y.J. Kim, S. Wakimoto, S.M. Shapiro, P.M. Gehring, and A.P. Ramirez Solid State Commun. 121 2002 625
12. C. Lacroix J. Phys. C 13 1980 5125
13. M.D. Johannes, W.E. Pickett, and R. Weht Mater. Res. Soc. Symp. Proc. 718 2002 D11.2.1
14. L. He, J.B. Neaton, M.H. Cohen, and D. Vanderbilt Phys. Rev. B 65 2002 214112
15. L. He, J.B. Neaton, D. Vanderbilt, and M.H. Cohen Phys. Rev. B 67 2003 012103
16. B. Bochu, M.N. Deschizeaux, J.C. Joubert, A. Collomb, J. Chenavas, and M. Marezio J. Solid State Chem. 29 1979 291
17. M.A. Subramanian, and A.W. Sleight Solid State Sci. 4 2002 347
18. R. Weht, and W.E. Pickett Phys. Rev. B 65 2001 014415
19. D.J. Singh Planewaves, Pseudopotentials, and the LAPW Method 1994 Kluwer Academic Boston
20. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
21. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
22. As parametrized by J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
23. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz WIEN2k, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties 2001 Karlheinz Schwarz Technische Universität Wien Austria 3-9501031-1-2
24. R. Weht, and W.E. Pickett Phys. Rev. Lett. 81 1998 2502
25. L.F. Mattheiss Phys. Rev. B 49 1994 14050
26. D.J. Singh Phys. Rev. B 49 1994 1580
27. W.E. Pickett Rev. Mod. Phys. 61 1989 433
28. C.S. Hellberg, W.E. Pickett, L.L. Boyer, H.T. Stokes, and M.J. Mehl J. Phys. Soc. Jpn. 68 1999 3489
29. V.L. Moruzzi, and P.M. Marcus Phys. Rev. B 46 1992 2864
30. V.L. Moruzzi, and P.M. Marcus Phys. Rev. B 47 1993 7878
31. V.L. Moruzzi, and P.M. Marcus Phys. Rev. B 48 1993 16106
32. V.L. Moruzzi, P.M. Marcus, and S.L. Qiu Phys. Rev. B 52 1995 3448
33. S.L. Qiu, P.M. Marcus, and V.L. Moruzzi Phys. Rev. B 58 1998 2651
34. J.B. Goodenough Magnetism and the Chemical Bond 1963 Interscience New York
35. M. Baran, S.L. Gnatchenko, O.Yu. Gorbenko, A.R. Kaul, R. Szymczak, and H. Szymczak Phys. Rev. B 60 1999 9244
36. A.I. Liechtenstein, V.I. Anisimov, and J. Zaanen Phys. Rev. B 52 1995 R5467