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
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.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2015