1. bookVolume 35 (2017): Issue 4 (December 2017)
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
access type Open Access

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

Published Online: 20 Mar 2018
Volume & Issue: Volume 35 (2017) - Issue 4 (December 2017)
Page range: 846 - 856
Received: 24 May 2017
Accepted: 05 Oct 2017
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
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.

Keywords

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