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Electronic structure and magnetic properties of Post-perovskite CaRhO3 have been studied by density functional theory calculations through using the projected augmented wave method. The Generalized-gradient approximation (GGA) calculations indicate a half-metallic ferromagnetic ground state and a low-spin configuration of Rh4+ ion with a magnetic moment of 0.57μB. While the experimental insulating antiferromagnetic ground state can be obtained only by GGA plus on-site Coulomb interaction U(GGA+U) calculations, which indicates the crucial role of corelation effect of 4d electron for the Post-perovskite CaRhO3.
[1] Maeno Y, Hashimoto H, Yoshida K, Nishizaki S, Fujita T, Bednorz J G, Lichtenberg F 2002 Nature (London) 372 532
[2] Nakatsuji S, Maeno Y 2000 Phys. Rev. Lett. 84 2666
[3] Longo J M, Raccah P M, Goodenough J B 1968 J. Appl. Phys. 399 1327
[4] Jin C Q, Zhou J S, Goodenough J B, Liu Q Q, Zhao J G, Yang L X, Yu Y, Yu R C, Katsura T, Shatskiy A, Ito E 2008 Proc. Natl. Acad. Sci. U.S.A 105 7115
[5] Maekawa S, Tohyama T, Barnes S E, Ishihara S, Koshibae W, Khaliullin G 2004 Physics of Transition Metal Oxides (Berlin: Springer Series in Solid State Sciences, Springer-Verlag)
[6] Imada M, Fujimori A, Tokura Y 1998 Rev. Mod. Phys. 70 1039
[7] Lee Y S, Lee J S, Noh T W, Byun D Y, Yoo K S, Yamaura K, Takayama-Muromachi E 2003 Phys. Rev. B 67 113101
[8] Moon S J, Kim M W, Kim K W, Lee Y S, Kim J Y, Park J H, Kim B J, Oh S J, Nakatsuji S, Maeno Y, Nagai I, Ikeda S I, Cao G, Noh T W 2006 Phys. Rev. B 74 113104
[9] Mazin I I, Singh D J 1997 Phys. Rev. B 56 2556
[10] Anisimov V I, Nekrasov I A, Kondakov D E, Rice T M, Sigrist M 2002 Eur. Phys. J. B 25 191
[11] Fang Z, Nagaosa N, Terakura K 2004 Phys. Rev. B 69 045116
[12] Maiti K 2006 Phys. Rev. B 73 235110
[13] Jeng H T, Lin S H, Hsue C S 2006 Phys. Rev. Lett. 97 067002
[14] Okamoto J, Mizokawa T, Fujimori A, Hase I, Nohara M, Takagi H, Takeda Y, Takano M 1999 Phys. Rev. B 60 2281
[15] Kim H D, Noh H J, Kim K H 2004 Phys. Rev. Lett. 93 126404
[16] Maiti K, Singh R S 2005 Phys. Rev. B 71 161102(R)
[17] Pchelkina Z V, Nekrasov I A, Pruschke T, Sekiyama A, Suga S, Anisimov V I, Vollhardt D 2007 Phys. Rev. B 75 035122
[18] Tan M Q, Tao Q M, He J H 2001 Acta Phys.Sin. 50 2203 (in Chinese) [谭明秋、陶向明、何军辉 2001 50 2203]
[19] Yamaura K, Takayama-Muromachi E 2001 Phys. Rev. B 64 224424
[20] Yamaura K, Takayama-Muromachi E 2006 Physica C 445-448 54
[21] Yamaura K, Shirako Y, Kojitani H, Arai M, Young D P, Akaogi M, Nakashima M, Katsumata T, Inaguma Y, Takayama-Muromachi E 2009 J. Am. Chem. Soc. 131 2722
[22] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[23] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[24] Fang C M, Ahuja R 2006 Phys. Earth Planet In. 157 1
[25] Singh D J 2003 Phys. Rev. B 67 054507
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[1] Maeno Y, Hashimoto H, Yoshida K, Nishizaki S, Fujita T, Bednorz J G, Lichtenberg F 2002 Nature (London) 372 532
[2] Nakatsuji S, Maeno Y 2000 Phys. Rev. Lett. 84 2666
[3] Longo J M, Raccah P M, Goodenough J B 1968 J. Appl. Phys. 399 1327
[4] Jin C Q, Zhou J S, Goodenough J B, Liu Q Q, Zhao J G, Yang L X, Yu Y, Yu R C, Katsura T, Shatskiy A, Ito E 2008 Proc. Natl. Acad. Sci. U.S.A 105 7115
[5] Maekawa S, Tohyama T, Barnes S E, Ishihara S, Koshibae W, Khaliullin G 2004 Physics of Transition Metal Oxides (Berlin: Springer Series in Solid State Sciences, Springer-Verlag)
[6] Imada M, Fujimori A, Tokura Y 1998 Rev. Mod. Phys. 70 1039
[7] Lee Y S, Lee J S, Noh T W, Byun D Y, Yoo K S, Yamaura K, Takayama-Muromachi E 2003 Phys. Rev. B 67 113101
[8] Moon S J, Kim M W, Kim K W, Lee Y S, Kim J Y, Park J H, Kim B J, Oh S J, Nakatsuji S, Maeno Y, Nagai I, Ikeda S I, Cao G, Noh T W 2006 Phys. Rev. B 74 113104
[9] Mazin I I, Singh D J 1997 Phys. Rev. B 56 2556
[10] Anisimov V I, Nekrasov I A, Kondakov D E, Rice T M, Sigrist M 2002 Eur. Phys. J. B 25 191
[11] Fang Z, Nagaosa N, Terakura K 2004 Phys. Rev. B 69 045116
[12] Maiti K 2006 Phys. Rev. B 73 235110
[13] Jeng H T, Lin S H, Hsue C S 2006 Phys. Rev. Lett. 97 067002
[14] Okamoto J, Mizokawa T, Fujimori A, Hase I, Nohara M, Takagi H, Takeda Y, Takano M 1999 Phys. Rev. B 60 2281
[15] Kim H D, Noh H J, Kim K H 2004 Phys. Rev. Lett. 93 126404
[16] Maiti K, Singh R S 2005 Phys. Rev. B 71 161102(R)
[17] Pchelkina Z V, Nekrasov I A, Pruschke T, Sekiyama A, Suga S, Anisimov V I, Vollhardt D 2007 Phys. Rev. B 75 035122
[18] Tan M Q, Tao Q M, He J H 2001 Acta Phys.Sin. 50 2203 (in Chinese) [谭明秋、陶向明、何军辉 2001 50 2203]
[19] Yamaura K, Takayama-Muromachi E 2001 Phys. Rev. B 64 224424
[20] Yamaura K, Takayama-Muromachi E 2006 Physica C 445-448 54
[21] Yamaura K, Shirako Y, Kojitani H, Arai M, Young D P, Akaogi M, Nakashima M, Katsumata T, Inaguma Y, Takayama-Muromachi E 2009 J. Am. Chem. Soc. 131 2722
[22] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[23] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[24] Fang C M, Ahuja R 2006 Phys. Earth Planet In. 157 1
[25] Singh D J 2003 Phys. Rev. B 67 054507
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