First-principles comparative study of multiferroic compound PbVO3 |
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| Authors: | Xing Ming Jian-Wu Yin Xiao-Lan Wang Chun-Zhong Wang Zu-Fei Huang Gang Chen |
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| Institution: | 1. College of Physical Science and Technology, Huanggang Normal University, Huanggang 438000, PR China;2. College of Physics, Jilin University, Changchun 130012, PR China;3. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, PR China |
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| Abstract: | We report a comprehensive first-principles investigation of the structural, electronic, magnetic and phase transition properties in multiferroic compound PbVO3 with systematic comparisons of various exchange-correlation (XC) functionals. The antiferromagnetic (AFM) insulating ground state of tetragonal phase has been obtained in the framework of the band theory, which is characterized by C-type two-dimensional AFM magnetic ordering in the ab plane. A first-order structural transformation from tetragonal phase to idea cubic perovskite structure takes place at 1.75 GPa, corresponding to the ferroelectric to paraelectric phase transition. Electronic structure calculations suggest that the ground state of the cubic paraelectric phase is a nonmagnetic orbital-disorder metal. |
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