多铁材料HoMnO3中光学吸收和畸变驱动的第一性原理研究

陈强; 仲崇贵; 袁国秋; 董正超; 方靖淮

doi:10.7498/aps.62.127502

摘要

六角钙钛矿结构锰氧化物HoMnO3磁电效应的研究近年来已成为多铁性材料研究中极其重要的一个方面. 本文基于广义梯度近似下的密度泛函理论, 考虑电子自旋的非共线磁性结构, 计算研究了 d电子在位库仑作用和自旋-轨道耦合作用对HoMnO3的电子结构、轨道杂化和能态密度分布的影响. 结果显示, 当考虑在位库仑排斥势U作用时, 强烈的Ho 5d与O(3, 4) 2p以及Mn 3d与O(1, 2) 2p间的轨道杂化是驱动HoMnO3发生铁电畸变的根源, 此时能隙和能带的分布为解释实验中发现的强烈的光学吸收峰提供了理论依据, 而自旋-轨道耦合使得Mn 3d-O(3, 4) 2p在 ab平面内的轨道交迭略有增强, 平面内部分能带简并消除, HoMnO3材料呈现典型的间接性能隙绝缘体特征.

关键词:

Abstract

The study on magnetoelectric effect in hexagonal perovskite structure HoMnO3 has become a very important aspect in the research of multiferroic materials. In this paper, using the first principles based on the generalized gradient approximation of density functional theory and considering the noncollinear magnetic structure calculation, the effects of the interation between on-site Coulomb of d electron and spin-orbit coupling on the electronic density of states and energy band structure of HoMnO3 are calculated and investigated. The calculations show that due to the on-site Coulomb interaction, the strong hybridization of Ho 5d with O(3, 4) 2p and Mn 3d with O(1, 2) 2p orbits are considered as the origin of driving force for the ferroelectric distortion. At the same time, the distributions of the energy gap and energy band provide a theoretical support for the explanation of strong optical absorption peak in experiment. In addition, the spin-orbit coupling makes the orbital hybridization of Mn 3d with O(3, 4) 2p within the ab plane strengthened, and the partial energy degeneracy in the ab plane is eliminated. The HoMnO3 is shown to possess the insulator characteristics of typical indirect energy gap.

Keywords:

作者及机构信息

1.
南通大学理学院, 南通 226007;

2.
南通航运职业技术学院基础部, 南通 226010;

3.
苏州大学物理科学与技术学院, 苏州 215006

基金项目: 国家自然科学基金(批准号: 10974104, 50832002)、江苏省自然科学基金(批准号: BK2012655)、江苏省教育厅青蓝工程和南通大学博士研究生科研启动基金资助的课题.

Authors and contacts

1.
School of Sciences, Nantong University, Nantong 226007, China;

2.
Department of Basic Courses, Nantong Shipping College, Nantong 226010, China;

3.
School of Physical Sciences and Technology, Suzhou University, Suzhou 215006, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10974104, 50832002), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK2012655), the Qing Lan Project of Education Department of Jiangsu Province, China, and the Initializing Fund on Scientific Research of Doctors in Nantong University, China.

参考文献

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[10]	Katsufuji T, Mori S, Masaki M, Moritomo Y, Yamamoto N, Takagi H 2001 Phys. Rev. B 64 104419
[11]	Ueland B G, Lynn J W, Laver M, Choi Y J, Cheong S W 2010 Phys. Rev. Lett. 104 147204
[12]	Hur N, Jeong I K, Hundley M F, Kim S B, Cheong S B 2009 Phys. Rev. B 79 134120
[13]	Vermette J, Jandl S, Orlita M, Gospodinov M M 2012 Phys. Rev. B 85 134445
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[17]	Oak M A, Lee J H, Jang H M 2011 Phys. Rev. B 84 153106
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[20]	Mochizuki M, Furukawa N 2009 Phys. Rev. B 80 134416
[21]	Lorenz B, Litvinchuk A P, Gospodinov M M, Chu C W 2004 Phys. Rev. Lett. 92 087204
[22]	Brown P J, Chatterji T 2008 Phys. Rev. B 77 104407
[23]	Fiebig M, Lottermoser T, Pisarec R V 2003 J. Appl. Phys. 93 8194
[24]	Nandi S, Kreyssig A, Tan L Kim J W, Yan J Q, Lang J C, Haskel D, McQueeney J, Goldman A I 2008 Phys. Rev. Lett. 100 217201
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26]	Blochl P E 1994 Phys. Rev. B 50 17953
[27]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[28]	Choi W S, Kim D G, Seo S S A, Moon S J, Lee D, Lee J H, Lee H S 2008 Phys. Rev. B 77 045137
[29]	Kang J S, Han S W, Park J G, Wi S C, Lee S S, Kim G, Song H J, Shin H J, Jo W, Min B I 2005 Phys. Rev. B 71 092405
[30]	Souchkov A B, Simpson J R, Quijada M, Ishibashi H, Hur N, Ahn J S, Cheong S W, Millis A J, Drew H D 2003 Phys. Rev. Lett. 91 027203
[31]	Lee J S, Lee Y S, Noh T W, Char K, Park J, Oh S J, Park J H, Eom C B, Takeda T, Kanno R 2001 Phys. Rev. B 64 245107
[32]	Filippetti A, Hill N A 2002 Phys. Rev. B 65 195120

施引文献

[1]	Ma J, Hu J M, Li Z, Nan C W 2011 Adv. Mater. 23 1062
[2]	Wang K F, Liu J M, Ren Z F 2009 Adv. Phys. 58 321
[3]	Lottermoser T, Lonkai T, Amann U, Hohlwein D, Ihringer J, Fiebig M 2004 Nature 430 541
[4]	Wadati H, Okamoto J, Garganourakis M, Scagnoli V, Staub U, Yamasaki Y, Nakao H, Murakami Y, Mochizuki M, Nakamura M, Kawasaki M, Tokura Y 2012 Phys. Rev. Lett. 108 047203
[5]	Han T C, Lin J G 2009 Appl. Phys. Lett. 94 082502
[6]	Cheong S W, Mostovoy M 2007 Nature Mater. 6 13
[7]	Eerenstein W, Mathur N D, Scott J F 2006 Nature 442 759
[8]	Litvinchuk A P, Iliev M N, Popov V N 2004 J. Phys.: Condens. Matter 16 809
[9]	Vajk O P, Kenzelmann M, Lynn J W, Kim S B, Cheong S W 2005 Phys. Rev. Lett. 94 087601
[10]	Katsufuji T, Mori S, Masaki M, Moritomo Y, Yamamoto N, Takagi H 2001 Phys. Rev. B 64 104419
[11]	Ueland B G, Lynn J W, Laver M, Choi Y J, Cheong S W 2010 Phys. Rev. Lett. 104 147204
[12]	Hur N, Jeong I K, Hundley M F, Kim S B, Cheong S B 2009 Phys. Rev. B 79 134120
[13]	Vermette J, Jandl S, Orlita M, Gospodinov M M 2012 Phys. Rev. B 85 134445
[14]	Zhong C G, Chen Q, Dong Z C, Fang J H 2011 Journal of Nantong University (Nat. Sci. Ed.) 10 58 (in Chinese) [仲崇贵, 陈强, 董正超, 方靖淮 2011 南通大学学报 (自然科学版) 10 58]
[15]	Guo X, Wang X, Zheng W, Tang W H 2010 Acta Phys. Sin. 59 2815 (in Chinese) [郭熹, 王霞, 郑鹉, 唐为华 2010 59 2815]
[16]	Zhong C G, Cao H X, Fang J H, Jiang X F, Ji X M, Dong Z C 2010 Appl. Phys. Lett. 97 049103
[17]	Oak M A, Lee J H, Jang H M 2011 Phys. Rev. B 84 153106
[18]	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]
[19]	Mochizuki M, Furukawa N 2009 J. Phys. Soc. Jpn. 78 053704
[20]	Mochizuki M, Furukawa N 2009 Phys. Rev. B 80 134416
[21]	Lorenz B, Litvinchuk A P, Gospodinov M M, Chu C W 2004 Phys. Rev. Lett. 92 087204
[22]	Brown P J, Chatterji T 2008 Phys. Rev. B 77 104407
[23]	Fiebig M, Lottermoser T, Pisarec R V 2003 J. Appl. Phys. 93 8194
[24]	Nandi S, Kreyssig A, Tan L Kim J W, Yan J Q, Lang J C, Haskel D, McQueeney J, Goldman A I 2008 Phys. Rev. Lett. 100 217201
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26]	Blochl P E 1994 Phys. Rev. B 50 17953
[27]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[28]	Choi W S, Kim D G, Seo S S A, Moon S J, Lee D, Lee J H, Lee H S 2008 Phys. Rev. B 77 045137
[29]	Kang J S, Han S W, Park J G, Wi S C, Lee S S, Kim G, Song H J, Shin H J, Jo W, Min B I 2005 Phys. Rev. B 71 092405
[30]	Souchkov A B, Simpson J R, Quijada M, Ishibashi H, Hur N, Ahn J S, Cheong S W, Millis A J, Drew H D 2003 Phys. Rev. Lett. 91 027203
[31]	Lee J S, Lee Y S, Noh T W, Char K, Park J, Oh S J, Park J H, Eom C B, Takeda T, Kanno R 2001 Phys. Rev. B 64 245107
[32]	Filippetti A, Hill N A 2002 Phys. Rev. B 65 195120

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