Eur. Phys. J. B (2015) 88: 212
https://doi.org/10.1140/epjb/e2015-60399-3

Regular Article

First-principles study of multiferroic material PbVO₃ under uniaxial pressure

¹ College of Mathematics and Physics and Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang 438000, P.R. China
² Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education) and College of Physics, Jilin University, Changchun 130012, P.R. China
³ School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, P.R. China
⁴ State Key Laboratory of Superhard Materials and College of Physics, Jilin University, Changchun 130012, P.R. China

^a e-mail: mingxing06@mails.jlu.edu.cn
^b e-mail: gchen@jlu.edu.cn

Received: 20 May 2015
Published online: 2 September 2015

Abstract

First-principles calculations are performed to simulate the tetragonal multiferroic material PbVO₃ under uniaxial pressure. A first-order tetragonal to cubic structural phase transition takes place under uniaxial pressure of 1.2 GPa, which is accompanied by abruptly changes of the structural parameters, lattice volume, and atomic displacements. Comparative electronic structure calculations are performed for PbVO₃ with the generalised gradient approximation (GGA) and the B3LYP hybrid functional. The hybrid functional drastically improves the band gap of the ground state of PbVO₃. The GGA and the B3LYP hybrid functional predict contradictory electronic structures for the high pressure cubic phase of PbVO₃. The results of the B3LYP hybrid functional calculation disprove the metallisation of PbVO₃ under uniaxial pressure. The insulating electronic structure reproduced with B3LYP is consistent with recent experimental observations of semiconducting behaviour for the high pressure cubic phase of PbVO₃.