Classical density functional theory approach to the vibrational properties and lattice specific heat of a quasi-one-dimensional antiferromagnet KFeSe$_2$
Abstract:
We have performed ab initio calculations of vibrational properties of KFeSe$_2$ compound utilizing density functional theory. Total and element specific phonon densities of states have been calculated within a direct approach of harmonic approximation. We have used phonon density of states to calculate lattice contribution to the specific heat. The calculated phonon density of states shows numerous of high-frequency vibrational modes of Fe and Se atoms, which strongly restricts application of the Debye model for analysis of the thermodynamic properties of KFeSe$_2$. The results of this work can be used in a further estimation of the magnetic specific heat of KFeSe$_2$.
Fulltext:
PDF file (652 kB)