Spin-polarized antiferromagnetic CaCoSO single crystal: First principles study

摘要

Comprehensive spin-polarized calculations were performed for the recently synthesized antiferromagnetic CaCoSO single crystal based on the full-potential method plus Hubbard Hamiltonian. The experimental lattice parameters of the CaCoSO single crystal were optimized and the experimental atomic positions were relaxed so as to minimize the forces acting on the atoms. The calculations show that the spin-up (-down) channels exhibit a direct energy band gap Gamma(v)- Gamma(c) (K-v-K-c) of about 2.187 (1.187) eV and the spin-polarized antiferromagnetic CaCoSO single crystal exhibits an indirect energy band gap (Gamma(v)- K-c) of about 0.4 eV. The obtained magnetic moment of 3d electrons within the Co sphere (2.56 mu B) is the highest among the others and agrees well with the measured ones (2.75 mu B). Further, the charge density distribution of the spin-polarized valence electrons for the spin-up and spin-down channels were investigated in two crystallographic planes. The calculated bond lengths and angles show good agreement with the measured ones. (C) 2017 Elsevier B.V. All rights reserved.