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

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 2s²2p⁵ for fluorine, 3s²3p⁶3d ⁵4s¹ for chromium and 4s²3p⁶4s 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 Cr ³⁺ ion.