Pressure induced magnetic and semiconductor-metal phase transitions in Cr2MoO6

doi:10.1088/1674-1056/25/5/057104

中国物理B ›› 2016, Vol. 25 ›› Issue (5): 57104-057104.doi: 10.1088/1674-1056/25/5/057104

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Pressure induced magnetic and semiconductor-metal phase transitions in Cr₂MoO₆

San-Dong Guo(郭三栋)

Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116, China

收稿日期:2015-12-14 修回日期:2016-01-08 出版日期:2016-05-05 发布日期:2016-05-05
通讯作者: San-Dong Guo E-mail:guosd@cumt.edu.cn
基金资助:
Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 2015XKMS073).

Pressure induced magnetic and semiconductor-metal phase transitions in Cr₂MoO₆

San-Dong Guo(郭三栋)

Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116, China

Received:2015-12-14 Revised:2016-01-08 Online:2016-05-05 Published:2016-05-05
Contact: San-Dong Guo E-mail:guosd@cumt.edu.cn
Supported by:
Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 2015XKMS073).

摘要/Abstract

摘要： We investigate magnetic ordering and electronic structures of Cr₂MoO₆ under hydrostatic pressure. To overcome the band gap problem, the modified Becke and Johnson exchange potential is used to investigate the electronic structures of Cr₂MoO₆. The insulating nature at the experimental crystal structure is produced, with a band gap of 1.04 eV, and the magnetic moment of the Cr atom is 2.50 μ_B, compared to an experimental value of about 2.47 μ_B. The calculated results show that an antiferromagnetic inter-bilayer coupling-ferromagnetic intra-bilayer coupling to a ferromagnetic inter-bilayer coupling-antiferromagnetic intra-bilayer coupling phase transition is produced with the pressure increasing. The magnetic phase transition is simultaneously accompanied by a semiconductor-metal phase transition. The magnetic phase transition can be explained by the Mo-O hybridization strength, and ferromagnetic coupling between two Cr atoms can be understood by empty Mo-d bands perturbing the nearest O-p orbital.

关键词: magnetic phase transition, pressure, magnetic coupling mechanism

Abstract: We investigate magnetic ordering and electronic structures of Cr₂MoO₆ under hydrostatic pressure. To overcome the band gap problem, the modified Becke and Johnson exchange potential is used to investigate the electronic structures of Cr₂MoO₆. The insulating nature at the experimental crystal structure is produced, with a band gap of 1.04 eV, and the magnetic moment of the Cr atom is 2.50 μ_B, compared to an experimental value of about 2.47 μ_B. The calculated results show that an antiferromagnetic inter-bilayer coupling-ferromagnetic intra-bilayer coupling to a ferromagnetic inter-bilayer coupling-antiferromagnetic intra-bilayer coupling phase transition is produced with the pressure increasing. The magnetic phase transition is simultaneously accompanied by a semiconductor-metal phase transition. The magnetic phase transition can be explained by the Mo-O hybridization strength, and ferromagnetic coupling between two Cr atoms can be understood by empty Mo-d bands perturbing the nearest O-p orbital.

Key words: magnetic phase transition, pressure, magnetic coupling mechanism

中图分类号: (Metal-insulator transitions and other electronic transitions)

71.30.+h

71.20.-b (Electron density of states and band structure of crystalline solids) 75.50.-y (Studies of specific magnetic materials) 75.90.+w (Other topics in magnetic properties and materials)

郭三栋. Pressure induced magnetic and semiconductor-metal phase transitions in Cr₂MoO₆[J]. 中国物理B, 2016, 25(5): 57104-057104.

San-Dong Guo(郭三栋). Pressure induced magnetic and semiconductor-metal phase transitions in Cr₂MoO₆[J]. Chin. Phys. B, 2016, 25(5): 57104-057104.

参考文献 25

[1]	Nayak A P, Bhattacharyya S, Zhu J, Liu J, Wu X, Pandey T, Jin C Q, Singh A K, Akinwande D and Lin J F 2014 Nat. Commun. 5 3731
[2]	Li W, Wei X Y, Zhu J X, Ting C S and Chen Y 2014 Phys. Rev. B 89 035101
[3]	Xi X X, He X G, Guan F, Liu Z X, Zhong R D, Schneeloch J A, Liu T S, Gu G D, Xu D, Chen Z, Hong X G, Ku W and Carr G L 2014 Phys. Rev. Lett. 113 096401
[4]	Xi X X, Ma C L, Liu Z X, Chen Z Q, KuW, Berger H, Martin C, Tanner D B and Carr G L 2013 Phys. Rev. Lett. 111 155701
[5]	Guo S D and Liu B G 2012 J. Phys.: Condens. Matter 24 045502
[6]	Anderson P W 1950 Phys. Rev. 79 350
[7]	Zener C 1951 Phys. Rev. 82 403
[8]	Akamatsu H, Kumagai Y, Oba F, Fujita K, Murakami H, Tanaka K and Tanaka I 2011 Phys. Rev. B 83 214421
[9]	Toyoda M, Yamauchi K and Oguchi T 2013 Phys. Rev. B 87 224430
[10]	Fennie C J and Rabe K M 2006 Phys. Rev. Lett. 97 267602
[11]	KunnmannW, Placa S L, Corliss L M, Hastings J M and Banks E 1968 J. Phys. Chem. Solids 29 1359
[12]	Zhu M, Do D, Dela Cruz C R, Dun Z, Zhou H D, Mahanti S D and Ke X 2014 Phys. Rev. Lett. 113 076406
[13]	Zhu M, Do D, Dela Cruz C R, Dun Z, Cheng J G, Goto H, Uwatoko Y, Zou T, Zhou H D, Mahanti S D and Ke X 2015 Phys. Rev. B 92 094419
[14]	Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[15]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[16]	Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz Technische Universityät Wien, Austria)
[17]	Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
[18]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19]	MacDonald A H, Pickett W E and Koelling D D 1980 J. Phys. C 13 2675
[20]	Singh D J and Nordstrom L 2006 Plane Waves, Pseudopotentials and the LAPW Method (2nd Edn.) (New York: Springer)
[21]	Kunes J, Novak P, Schmid R, Blaha P and Schwarz K 2001 Phys. Rev. B 64 153102
[22]	Guo S D 2015 J. Magn. Magn. Mater. 377 226
[23]	Guo S D 2015 Eur. Phys. J. B 88 82
[24]	Song Z W and Liu B G 2013 Chin. Phys. B 22 047506
[25]	Guo S D 2014 Chin. Phys. Lett. 31 017101

Pressure induced magnetic and semiconductor-metal phase transitions in Cr₂MoO₆

Pressure induced magnetic and semiconductor-metal phase transitions in Cr₂MoO₆

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