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Classical Density Functional Theory Approach to the Vibrational Properties and Lattice Specific Heat of a Quasi-One-Dimensional Antiferromagnet KFeSe₂

We have performed ab initio calculations of vibrational properties of KFeSe₂ compound utilizing density functional theory. Total and element specific phonon densities of states have been calculated within a direc...

M. D. Kuznetsov, A. G. Kiiamov, D. A. Tayurskii in JETP Letters (2022)