| Pressure induced magnetic and semiconductor–metal phase transitions in Cr_2MoO_6 |
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| 引用本文： | 郭三栋.Pressure induced magnetic and semiconductor–metal phase transitions in Cr_2MoO_6[J].中国物理 B,2016,25(5):57104-057104. |
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| 作者姓名： | 郭三栋 |
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| 作者单位： | Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116, China |
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| 基金项目： | Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 2015XKMS073). |
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| 摘 要： | We investigate magnetic ordering and electronic structures of Cr_2MoO_6under hydrostatic pressure. To overcome the band gap problem, the modified Becke and Johnson exchange potential is used to investigate the electronic structures of Cr_2MoO_6. 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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| 收稿时间： | 2015-12-14 |
Pressure induced magnetic and semiconductor-metal phase transitions in Cr2MoO6 |
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| Affiliation: | 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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| Keywords: | magnetic phase transition pressure magnetic coupling mechanism |
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