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The electronic, the magnetic and the orbital structures of KCrF3 are studied by first principles in its recently identified crystallographic phases (tetragonal and cubic) [Margadonna and Karotsis 2006 J. Am. Chem. Soc. 128 16436]. In tetragonal phase, both generalized gradient approximation (GGA) and GGA+U calculations show that the ground state is the A-type antiferromagnetic (A-AFM) configuration with G-type orbital ordering pattern. Our calculations show that the orbital structures and the magnetic configurations can be measured by the optical conductivity. In the cubic state, the GGA calculations show that the ground state is ferromagnetic half metal state, while the GGA+U(Ueff = 3.0 eV) calculations show that the A-AFM insulator phase is the ground state. Our calculations indicate that the electron-electron interactions rather than the electron-phonon interactions are the driving forces behind the orbital order.
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Keywords:
- first principles /
- orbital ordering /
- optical conductivity /
- Jahn-Teller effect
[1] Fang Z, Terakura K 2001 Phys. Rev. B 64 R020509
[2] Fang Z, Terakura K 2002 J. Phys.: Condens. Matter 14 3001
[3] Fang Z, Nagaosa N, Terakura K 2003 Phys. Rev. B 67 035101
[4] Fang Z, Nagaosa N, Terakura K 2004 Phys. Rev. B 69 045116
[5] Fang Z, Nagaosa N 2004 Phys. Rev. Lett. 93 176404
[6] Shu Z H, Dong J M 2003 Acta Phys. Sin. 52 2918 (in Chinese) [束正煌,董锦明 2003 物理学报 52 2918]
[7] Zhang S L, Kong H, Cen C, Su J R, Zhu C F 2005 Acta Phys. Sin.54 4379 (in Chinese) [张士龙, 孔辉, 岑诚,苏金瑞,朱长飞 2005 物理学报 54 4379]
[8] Chen D M, Liu D Y 2010 Acta Phys. Sin. 59 7350 (in Chinese) [陈东猛,刘大勇 2010 物理学报 59 7350]
[9] Yu Q Y, Zhang J C, Jia R R, Jing C, Cao S X 2008 Acta Phys. Sin.57 453 (in Chinese) [於乾英,张金仓,贾蓉蓉,敬超,曹世勋 2008 物理学报 57 453]
[10] Wang W, Su J F, Liu M, Liu S 2009 Acta Phys. Sin. 58 5632 (in Chinese) [王玮,孙家法,刘楣,刘甦 2009 物理学报 58 5632]
[11] Elfimov I S, Anisimov V I, Sawatzky G A 1999 Phys. Rev. Lett.82 4264
[12] Margadonna S, Karotsis G 2006 J. Am. Chem. Soc. 128 16436
[13] Margadonna S, Karotsis G 2007 J. Mater. Chem. 17 2013
[14] Giovannetti G, Margadonna S, van den Brink J 2008 Phys. Rev. B77 075113
[15] Xiao Y, Su Y, Li H F, Kumar CMN, Mittal R, Persson J, SenyshynA, Gross K, Brueckel T H 2010 Phys. Rev. B 82 094437
[16] Xu Y, Hao X, Lü M, Wu Z, Zhou D, Meng J 2008 J. Chem. Phys.128 164721
[17] Saitoh E, Okamoto S, Takahashi K T, Tobe K, Yamamoto K,Kimura T, Ishihara S, Maekawa S, Tokura Y 2001 Nature 410180
[18] Murakami Y, Hill J P, Gibbs D, Blume M, Koyama I, Tanaka M,Kawata H, Arima T, Tokura Y, Hirota K, Endoh Y 1998 Phys. Rev.Lett. 81 582
[19] Tobe K, Kimura T, Okimoto Y, Tokura K 2001 Phys. Rev. B 64184421
[20] Hu W Z, Dong J, Li G, Li Z, Zheng P, Chen G F, Luo J L, Wang N L 2008 Phys. Rev. Lett. 101 257005
[21] Li G, Hu W Z, Dong J , Li Z, Zheng P, Chen G F, Luo J L, Wang N L 2008 Phys. Rev. Lett. 101 107004
[22] Li G, Hu W Z , Dong J, Qian D, Hsieh D, Hasan M Z, Morosan E, Cava R J, Wang N L 2007 Phys. Rev. Lett. 99 167002
[23] Chen Z G, Dong T, Ruan R H, Hu B F, Cheng B, Hu W Z, ZhengP, Fang Z, Dai X, Wang N L 2010 Phys. Rev. Lett. 105 097003
[24] Loa I, Adler P, Grzechnik A, Syassen K, Schwarz U, Hanfland M,Rozenberg G K H, Gorodetsky P, Pasternak M P 2001 Phys. Rev.Lett. 87 125501
[25] Popović Z, Satpathy S 2002 Phys. Rev. Lett. 88 197201
[26] Leonov I, Binggeli N, Korotin D M, Anisimov V I, Stojić N, VollhardtD 2008 Phys. Rev. Lett. 101 096405
[27] Medvedeva J E, Korotin M A, Anisimov V I, Freeman A J 2002Phys. Rev. B 65 172413
[28] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[29] Liechtenstein A I, Anisimov V I, Zaanen J 1995 Phys. Rev. B 52R5467
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[1] Fang Z, Terakura K 2001 Phys. Rev. B 64 R020509
[2] Fang Z, Terakura K 2002 J. Phys.: Condens. Matter 14 3001
[3] Fang Z, Nagaosa N, Terakura K 2003 Phys. Rev. B 67 035101
[4] Fang Z, Nagaosa N, Terakura K 2004 Phys. Rev. B 69 045116
[5] Fang Z, Nagaosa N 2004 Phys. Rev. Lett. 93 176404
[6] Shu Z H, Dong J M 2003 Acta Phys. Sin. 52 2918 (in Chinese) [束正煌,董锦明 2003 物理学报 52 2918]
[7] Zhang S L, Kong H, Cen C, Su J R, Zhu C F 2005 Acta Phys. Sin.54 4379 (in Chinese) [张士龙, 孔辉, 岑诚,苏金瑞,朱长飞 2005 物理学报 54 4379]
[8] Chen D M, Liu D Y 2010 Acta Phys. Sin. 59 7350 (in Chinese) [陈东猛,刘大勇 2010 物理学报 59 7350]
[9] Yu Q Y, Zhang J C, Jia R R, Jing C, Cao S X 2008 Acta Phys. Sin.57 453 (in Chinese) [於乾英,张金仓,贾蓉蓉,敬超,曹世勋 2008 物理学报 57 453]
[10] Wang W, Su J F, Liu M, Liu S 2009 Acta Phys. Sin. 58 5632 (in Chinese) [王玮,孙家法,刘楣,刘甦 2009 物理学报 58 5632]
[11] Elfimov I S, Anisimov V I, Sawatzky G A 1999 Phys. Rev. Lett.82 4264
[12] Margadonna S, Karotsis G 2006 J. Am. Chem. Soc. 128 16436
[13] Margadonna S, Karotsis G 2007 J. Mater. Chem. 17 2013
[14] Giovannetti G, Margadonna S, van den Brink J 2008 Phys. Rev. B77 075113
[15] Xiao Y, Su Y, Li H F, Kumar CMN, Mittal R, Persson J, SenyshynA, Gross K, Brueckel T H 2010 Phys. Rev. B 82 094437
[16] Xu Y, Hao X, Lü M, Wu Z, Zhou D, Meng J 2008 J. Chem. Phys.128 164721
[17] Saitoh E, Okamoto S, Takahashi K T, Tobe K, Yamamoto K,Kimura T, Ishihara S, Maekawa S, Tokura Y 2001 Nature 410180
[18] Murakami Y, Hill J P, Gibbs D, Blume M, Koyama I, Tanaka M,Kawata H, Arima T, Tokura Y, Hirota K, Endoh Y 1998 Phys. Rev.Lett. 81 582
[19] Tobe K, Kimura T, Okimoto Y, Tokura K 2001 Phys. Rev. B 64184421
[20] Hu W Z, Dong J, Li G, Li Z, Zheng P, Chen G F, Luo J L, Wang N L 2008 Phys. Rev. Lett. 101 257005
[21] Li G, Hu W Z, Dong J , Li Z, Zheng P, Chen G F, Luo J L, Wang N L 2008 Phys. Rev. Lett. 101 107004
[22] Li G, Hu W Z , Dong J, Qian D, Hsieh D, Hasan M Z, Morosan E, Cava R J, Wang N L 2007 Phys. Rev. Lett. 99 167002
[23] Chen Z G, Dong T, Ruan R H, Hu B F, Cheng B, Hu W Z, ZhengP, Fang Z, Dai X, Wang N L 2010 Phys. Rev. Lett. 105 097003
[24] Loa I, Adler P, Grzechnik A, Syassen K, Schwarz U, Hanfland M,Rozenberg G K H, Gorodetsky P, Pasternak M P 2001 Phys. Rev.Lett. 87 125501
[25] Popović Z, Satpathy S 2002 Phys. Rev. Lett. 88 197201
[26] Leonov I, Binggeli N, Korotin D M, Anisimov V I, Stojić N, VollhardtD 2008 Phys. Rev. Lett. 101 096405
[27] Medvedeva J E, Korotin M A, Anisimov V I, Freeman A J 2002Phys. Rev. B 65 172413
[28] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[29] Liechtenstein A I, Anisimov V I, Zaanen J 1995 Phys. Rev. B 52R5467
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