https://doi.org/10.1140/epjb/e2013-40061-0
Regular Article
The mystery of abnormally large volume of PbCrO3 with a structurally consistent Hubbard U from first-principles
Institute of Atomic and Molecular Physics, Sichuan
University, Chengdu
610065, P.R.
China
a
e-mail: ypluscu@yahoo.com
Received:
25
January
2013
Received in final form:
1
June
2013
Published online:
7
August
2013
PbCrO3 is found experimentally to be a cubic perovskite with an abnormally
large lattice constant of about 4.00 Å. To date, no successful first principle
calculations have been carried out for cubic PbCrO3 perovskite. Combining the
generalized-gradient approximations and a structurally consistent Hubbard
U approach, the crystal, electronic and magnetic structures of
PbCrO3 are calculated to explore the mystery of abnormally large volume of
PbCrO3 in cubic structure. The crystal structure, magnetic order and
half-metallic properties of PbCrO3 are determined. For the first time, a
structurally consistent Hubbard Ueff of about 8.28 eV for
PbCrO3 is calculated based on linear-response approach. With the structurally
consistent U obtained by first principles, a 
cubic structure with a lattice constant of about 3.98 Å
for PbCrO3 is obtained successfully. Moreover PbCrO3 is found to be
half-metallic ferromagnet with an integral magnet moment of
2.00μB per unit cell. The anomalously
large volume of PbCrO3 in cubic structure results from the strongly correlated
electron interaction. The results obtained agree well with experimental data.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2013
