Ab initio calculations of the structural, electronic and elastic properties of K3CrF6

作者：Gruia, A. S.^*; Avram, C. N.; Avram, N. M.; Brik, M. G.

来源：Physica Scripta, 2012, T149: 014065.

DOI：10.1088/0031-8949/2012/T149/014065

This paper presents the results from our ab initio calculations of the optimized crystal structure, band structure, density of states (DOS) and elastic properties of K3CrF6. The electronic configurations were 2s(2)2p(5) for fluorine, 3s(2)3p(6)3d(5)4s(1) for chromium and 4s(2)3p(6)4s(1) for potassium. Ab initio calculations of DOSs allowed us to evaluate the contribution of each ion to the calculated bands. In addition, the spin-polarized calculations allowed us to find the difference between the densities of the spin-up and spin-down states of the sixfold coordinated Cr3+ ion.

• 出版日期2012-4