Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study

Author:

Muhammady Shibghatullah1,Sutjahja Inge M.1

Affiliation:

1. Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia

Abstract

Abstract We report structural, electronic, and magnetic properties of SrCoO3 in Pm3̅m and P4/mbm space groups, which are calculated by using generalized gradient approximation corrected with on-site Coulomb repulsion U and exchange energies J. The cubic lattice parameter a and local magnetic moments of Co (μCo) are optimized by varying U at Co 3d site. Employing ultrasoft pseudopotential, the values of U = 8 eV and J = 0.75 eV are the best choice for Pm3̅m space group. We found the value of μCo = 2.56 μB, which is consistent with the previous results. It was also found that Co 3d, hybridized with O 2p, is the main contributor to ferromagnetic metallic properties. Besides, norm-conserving pseudopotential promotes a, which is in good agreement with experimental result. However, it is not suitable for P4/mbm space group. By using ultrasoft pseudopotential, the value of U = 3 eV (J = 0.75) is the most suitable for P4/mbm group. Ferromagnetic metallic properties, Jahn-Teller distortion, and reasonable lattice parameters have been obtained. This study shows that U has significant contribution to the calculated properties and also points out that P4/mbm space group with US-PP is suitable to describe experimental results.

Publisher

Walter de Gruyter GmbH

Subject

Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science

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