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On the Ab Initio DFT + U Calculations of the Physical Properties of a Compound with Strong Electron–Electron Correlations by the Case of KFeS2

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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)

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