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The lattice parameters, total energy, magnetism, density of states, and band structure in the multiferroic material DyMnO3 with orthorhombic structure are investigated by using different magnetic models, and the non-collinear magnetism and the collinear magnetism are taken into account by using density functional theory combined with the projector augmented wave method via the software package of VASP. The generalized-gradient approximation (GGA) pseudo potential is used in the calculation, and the local spin density approximation +U method is also adopted to deal with the strong correlation effect of the 3d electrons. The results show that Mn ion in the AAFM magnetic model has the lowest energy and is the most stable, while the weak magnetism of the rare earth ion Dy can be neglected, and that the total energy and the magnetic moment of DyMnO3 in orthorhombic structure increase when the non-collinear magnetic structure of Mn ion is considered and that the DyMnO3 material is an indirect-gap insulator with an energy gap value of 0. 38 eV obtained from GGA or 1.36 eV from GGA+U, and the lattice distortion should be considered to be due to the hybridization between Mn-3d and O-2p electrons, which can be analyzed from the density of state.
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Keywords:
- multiferroic /
- antiferromagnetism /
- density functional theory /
- non-collinear
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[2] Duan P, Tan G T, Dai S Y, Chen Z H, Zhou Y L, L H B 2003 Acta Phys. Sin. 52 2061 (in Chinese) [段苹, 谈国太, 戴守愚, 陈正豪, 周岳亮, 吕惠宾 2003 物理学报 52 2061]
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[12] Feng S M, Wang L J, Zhu J L, Liu Q Q, Li F Y, Jin C Q 2011 Chin. J. High Pressure Phys. 25 143 (in Chinese) [冯少敏, 王丽娟, 朱金龙, 刘清青, 李凤英, 靳长青 2011 高压物理学报 25 143]
[13] Chen Q, Zhong C G, Yuan G Q, Dong Z C, Fang J H 2013 Acta Phys. Sin. 62 127502 (in Chinese) [陈强, 仲崇贵, 袁国秋, 董正超, 方靖淮 2013 物理学报 62 127502]
[14] Mori T, Aoki K, Kamegashira N, Shishido T, Fukuda T 2000 Mater. Lett. 42 387
[15] Zhang B L, Wang D H, Yang Z, Liu R P, Li X Y 2013 Acta Phys. Sin. 62 143601 (in Chinese) [张宝龙, 王东红, 杨致, 刘瑞萍, 李秀燕 2013 物理学报 62 143601]
[16] Krese G, Furthmuller J 1996 Phys. Rev. B 54 11169
[17] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[18] Goodenough J B 1958 Phys. Chem. Solids 6 287
[19] Kanamori J 1959 Phys. Chem. Solids 10 87
[20] De Gennes P G 1960 Phys. Rev. 118 141
[21] Wang K F, Liu J M, Wang Y 2008 Chin. Sci. Bull. 53 1098 (in Chinese) [王克峰, 刘俊明, 王雨 2008 科学通报 53 1098]
[22] Solovyev I, Hamada N, Terakura K 1996 Phys. Rev. Lett. 76 4825
[23] Song Z W, Liu B G 2013 Chin. Phys. B 22 047506
[24] Li Q Q, Hao Q Y, Li Y, Liu G D 2013 Computat. Mater. Sci. 72 32
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[1] Eerenstein W, Mathur N D, Scott J F 2006 Nature 442 759
[2] Duan P, Tan G T, Dai S Y, Chen Z H, Zhou Y L, L H B 2003 Acta Phys. Sin. 52 2061 (in Chinese) [段苹, 谈国太, 戴守愚, 陈正豪, 周岳亮, 吕惠宾 2003 物理学报 52 2061]
[3] Zhong C G, Jiang Q, Fang J H, Ge C W 2009 Acta Phys. Sin. 58 3491 (in Chinese) [仲崇贵, 蒋青, 方靖淮, 葛存旺 2009 物理学报 58 3491]
[4] Liu F M, Feng H J 2008 Chin. Phys. Lett. 27 087401
[5] Brinks H W, Fjellvag H, Kjekshus A 1997 Solid State Chem. 129 334
[6] Alonso J A, Martinez-Lope M J, Casais M T, Fernandez-Diaz M T 2000 Inorg. Chem. 39 917
[7] Dalslet B T, Sagaard M, Hendriksen P V 2009 Solid State Ionics 180 1050
[8] Dong Z P, Zhang Y 2012 J. Inner Mongolia Univ. Sci. Tech. 31 154 (in Chinese) [董忠平, 张胤 2012 内蒙古科技大学学报 31 154]
[9] Chen J M, Hu Z, Jeng H T 2011 Mater. Phys. 81 23
[10] Zhong C G, Fang J H, Yang J H, Dong Z C, Jiang X F 2011 Acta Phys. Chim. Sin. 27 388 (in Chinese) [仲崇贵, 方靖淮, 杨建华, 董正超, 江学范 2011 物理化学学报 27 388]
[11] Zhong C G, Jiang Q, Jiang X F, Fang J H, Luo L J, Cao H X 2008 J. Atom. Molecul. Phys. 25 1189 (in Chinese) [仲崇贵, 蒋青, 江学范, 方靖淮, 罗礼进, 曹海霞 2008 原子与分子物理学报 25 1189]
[12] Feng S M, Wang L J, Zhu J L, Liu Q Q, Li F Y, Jin C Q 2011 Chin. J. High Pressure Phys. 25 143 (in Chinese) [冯少敏, 王丽娟, 朱金龙, 刘清青, 李凤英, 靳长青 2011 高压物理学报 25 143]
[13] Chen Q, Zhong C G, Yuan G Q, Dong Z C, Fang J H 2013 Acta Phys. Sin. 62 127502 (in Chinese) [陈强, 仲崇贵, 袁国秋, 董正超, 方靖淮 2013 物理学报 62 127502]
[14] Mori T, Aoki K, Kamegashira N, Shishido T, Fukuda T 2000 Mater. Lett. 42 387
[15] Zhang B L, Wang D H, Yang Z, Liu R P, Li X Y 2013 Acta Phys. Sin. 62 143601 (in Chinese) [张宝龙, 王东红, 杨致, 刘瑞萍, 李秀燕 2013 物理学报 62 143601]
[16] Krese G, Furthmuller J 1996 Phys. Rev. B 54 11169
[17] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[18] Goodenough J B 1958 Phys. Chem. Solids 6 287
[19] Kanamori J 1959 Phys. Chem. Solids 10 87
[20] De Gennes P G 1960 Phys. Rev. 118 141
[21] Wang K F, Liu J M, Wang Y 2008 Chin. Sci. Bull. 53 1098 (in Chinese) [王克峰, 刘俊明, 王雨 2008 科学通报 53 1098]
[22] Solovyev I, Hamada N, Terakura K 1996 Phys. Rev. Lett. 76 4825
[23] Song Z W, Liu B G 2013 Chin. Phys. B 22 047506
[24] Li Q Q, Hao Q Y, Li Y, Liu G D 2013 Computat. Mater. Sci. 72 32
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