| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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 μB, compared to an experimental value of about 2.47 μB. 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.
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Received: 14 December 2015
Revised: 08 January 2016
Accepted manuscript online:
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PACS:
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71.30.+h
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(Metal-insulator transitions and other electronic transitions)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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75.50.-y
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(Studies of specific magnetic materials)
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75.90.+w
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(Other topics in magnetic properties and materials)
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| Fund: Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 2015XKMS073). |
Corresponding Authors:
San-Dong Guo
E-mail: guosd@cumt.edu.cn
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Cite this article:
San-Dong Guo(郭三栋) Pressure induced magnetic and semiconductor-metal phase transitions in Cr2MoO6 2016 Chin. Phys. B 25 057104
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