The ground states properties and the spin effect on the cubic and hexagonal perovskite manganese oxide BaMnO3: GGAU calculation

Physica B: Condensed Matter

Volumn 406, Issue 6-7, 2011, Pages 1194-1203

  Hamdad, Noura ^a  

^a UNIVERSITY OF SIDI BEL ABBES   (Algeria)

Author keywords

A type anti ferromagnetic (A AFM) configuration; Cubic structure; d states; DFT; Electronic properties; Ferromagnetic configuration (FM); FP LAPW; G type anti ferromagnetic (G AFM) configuration; GGA; GGAU; Hexagonal structure; LSDA; LSDAU; Magnetic properties; Non spin polarized configuration (NSP); Perovskite structure ABO3; Structural properties; U Hubbard term

Indexed keywords

AFM; CUBIC STRUCTURE; D-STATES; DFT; FERROMAGNETIC CONFIGURATION (FM); FP-LAPW; G-TYPE ANTI-FERROMAGNETIC (G-AFM) CONFIGURATION; GGA; GGAU; HEXAGONAL STRUCTURES; HUBBARD; LSDA; LSDAU; NON-SPIN POLARIZED CONFIGURATION (NSP); PEROVSKITE STRUCTURE ABO3;

ELECTRONIC PROPERTIES; FERROMAGNETIC MATERIALS; FERROMAGNETISM; GROUND STATE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE; MANGANESE OXIDE; PEROVSKITE; SPIN POLARIZATION;

STRUCTURAL PROPERTIES;

EID: 79952189376     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.11.018     Document Type: Article

References (56)

1. James Rondinelli, Nicola Spaldin, American Physical Society, #P10.11, 2009 APS March Meeting.
2. W. Prellier, M.P. Singh, P. Murugavel, and J. Phys. Condens. Matter 17 2005 R803
3. M. Fiebig J. Phys. D-Appl. Phys. 38 2005 R123
4. R. Ramesh, and N.A. Spaldin Nat. Mater. 6 2007 21
5. H.R. Salva, S.S. Seiro, and A.A. Ghilarducci Physica B 398 2007 259
6. C.H. Yang, T.Y. Koo, and Y.H. Jeong J. Korean Phys. Soc. 55 2009 80
7. C.A. Araujo, J.D. Cuhairo, L.D. McMillan, M.C. Scott, and J.F. Scott Nature (London) 374 1995 627
8. C.H. Yang, K.B. Lee, T.Y. Koo, and Y.H. Jeong Europhys. Lett. 74 2006 347
9. T. Kimura, S. Kawamoto, I. Yamada, M. Azuma, M. Takano, and Y. Tokura Phys. Rev. B 67 2003 180401 (R)
10. J. Wang, J.B. Neaton, H. Zheng, V. Nagarajan, S.B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D.G. Schlom, U.V. Waghmare, N.A. Spaldin, K.M. Rabe, M. Wutting, and R. Ramesh Science 299 1719 2003
11. S. Sasaki, C.T. Prewitt, J.D. Bass, and W. Schulze Acta Crystallogr. 43 1668 1987
12. M.L. Sholokhovich, O.P. Kramarov, B.F. Proskuryakov, and E.I. Eknadiosyants Sov. Phys. Crystallogr. 13 1969 967
13. A.J. Freedman, and H. Scmid Magnetoelectric Interaction Phenomena in Crystals 1975 Gordon and Breach London
14. G. Srinivasan, E.T. Rasmussen, B.J. Levin, and R. Hayes Phys. Rev. B 65 2002 134402
15. K. Cho Comput. Mater. Sci. 23 2002 43
16. R. Sodena, P. Ravindran, S. Stolen, T. Grande, and M. Hanfland Phys. Rev. B 74 2006 144102
17. R.H. Mitchell Perovskites: Modern and Ancient 2002 Almaz Press Ontario, Canada
18. G.Q. Zhong, H. Xiong, and Y.Q. Jia Mater. Chem. Phys. 91 2005 10
19. R.A. De Souza, and J.A. Kilner Solid State Ionics 126 1999 153
20. C.B. Alcok, J.J. Carberry, R. Doshi, and N. Gunasekaran J. Catal. 143 2005 533
21. R.H.E. Van Doorn, H.J.M. Bouwmeester, and A.J. Burgraaf Solid State Ionics 111 1998 263
22. S. Piskunov, E. Heifets, R.I. Eglitis, and G. Borstel Comput. Mater. Sci. 29 2004 165
23. O. Auciello, J.F. Scott, and R. Ramesh Phys. Today 51 1998 22
24. R. Sodena, S. Stolen, P. Ravindran, and T. Grande Phys. Rev. B 75 2007 214307
25. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties 2001 Vienna University of Technology Vienna, Austria
26. E. Sjostedt, L. Nordstrom, and D.J. Singh Solid State Commun. 114 2000 15
27. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
28. P. Hohenberg, and W. Kohn Phys. Rev. B 64 1964 136
29. L. Hedin, and B.I. Lundqvist J. Phys. C 4 1971 2064
30. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
31. V.I. Anisimov, J. Zaanen, and O.K. Andersen Phys. Rev. B 44 1991 1943
32. C. Loschen, J. Carrasco, K.M. Neyman, and F. Illas Phys. Rev. B 75 2007 2007 035115
33. J.C. Slater Phys. Rev. 51 1937 195
34. W. Kohn, and L.J. Sham Phys. Rev. A 1133 1965 140
35. P.E. Blchl, O. Jepsen, and O.K. Anderson Phys. Rev. B 49 1994 16223
36. R. Sodena, P. Ravindran, S. Stolen, T. Grande, and N.L. Allan Phys. Rev. B 75 2007 184105
37. T. Negas, and R.S. Roth J. Solid State Chem. 1 1970 409
38. A. Hardy Acta Crystallogr. 15 1962 179
39. T. Takeda, and S. Ohara J. Phys. Soc. Jpn. 37 1974 275
40. T. Negas, and R.S. Roth J. Solid State Chem. 3 1971 323
41. E.J. Cussen, J. Sloan., J.F. Vente, P.D. Battle, and T.C. Gibb Inorg. Chem. 37 1998 6071
42. J.A. Adkin, and M.A. Hayward J. Solid State Chem. 179 2006 70
43. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 5390
44. P. Mandal, A. Hassen, and A. Loidl Phys. Rev. B 69 2004 224418
45. B.L. Chamberland, A.W. Sleight, and J.f. Weither J. Solid State Chem. 1 1970 506
46. T. Negas J. Solid State Chem. 6 1973 136
47. A.J. Jacobson, and A.J.W. Horrox Acta Crystallogr. Sect. B Struct. Cryst. Chem. 32 1976 1003
48. N.A. Jordan, and P.D. Battle J. Mater. Chem. 13 2003 2220
49. F.F. Fava, P.D. Arco, R. Orlando, and R. Dovesi J. Phys.: Condens. Matter 9 1997 489
50. Y. Syono, S.I. Akimoto, and K. Khon J. Phys. Soc. Jpn. 26 1969 993
51. T. Negas J. Solid State Chem. 7 1973 85
52. L. Rormark, A.B. Morch, K. Wiik, S. Stolen, and T. Grande Chem. Mater. 13 2001 4005
53. Ni Jian Physica B 405 2010 3638
54. Jun Hee Lee, and Karin M. Rabe Phys. Rev. Lett. PRL 104 2010 207204
55. V.A. Khomchenko, D.A. Kiselev, J.M. Vieira, L. Jian, A.L. Kholkin, A.M.L. Lopes, Y.G. Pogorelov, J.P. Araujo, and M. Maglione J. Appl. Phys. 103 2008 024105
56. Preetam Singh, and J.H. Jung Physica B 405 2010 1086