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- W1664102020 abstract "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, 3s23p63d54s1 for chromium and 4s23p64s1 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." @default.
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- W1664102020 date "2012-04-27" @default.
- W1664102020 modified "2023-09-23" @default.
- W1664102020 title "Ab initiocalculations of the structural, electronic and elastic properties of K3CrF6" @default.
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- W1664102020 doi "https://doi.org/10.1088/0031-8949/2012/t149/014065" @default.
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