The mystery of abnormally large volume of PbCrO 3 with a structurally consistent Hubbard U from first-principles

Yuping Lu (), Duanwei He, Fang Peng and Xinlu Cheng

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 8, 1-5

Abstract: PbCrO 3 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 PbCrO 3 perovskite. Combining the generalized-gradient approximations and a structurally consistent Hubbard U approach, the crystal, electronic and magnetic structures of PbCrO 3 are calculated to explore the mystery of abnormally large volume of PbCrO 3 in cubic structure. The crystal structure, magnetic order and half-metallic properties of PbCrO 3 are determined. For the first time, a structurally consistent Hubbard U eff of about 8.28 eV for PbCrO 3 is calculated based on linear-response approach. With the structurally consistent U obtained by first principles, a $$Pm\bar 3m$$ cubic structure with a lattice constant of about 3.98 Å for PbCrO 3 is obtained successfully. Moreover PbCrO 3 is found to be half-metallic ferromagnet with an integral magnet moment of 2.00μ B per unit cell. The anomalously large volume of PbCrO 3 in cubic structure results from the strongly correlated electron interaction. The results obtained agree well with experimental data. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40061-0

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