Computational exploration of strain‐induced in the physical characteristics of inverse‐spinel Li₂RuSn₄ via density functional theory

Abstract

In this research, the physical properties of the inverse‐spinel Li2RuSn4 compound have been investigated using ab‐initio computational methods within the Wien2k package. The LSDA+mBJ approach was employed to determine the exchange‐correlation potential. The compound was found to exhibit metallic and nonmagnetic behavior in terms of electronic properties. The optical characteristics have been analyzed along xx, yy, and zz directions, revealing an increase in absorption coefficient with rising photon energies, culminating in a prominent peak in the UV domain. The higher intensity in xx and yy directions signify stronger absorption along these axes. The thermodynamic properties of Li2RuSn4, including volume, Debye temperature, Grüneisen parameter, volumetric thermal expansion coefficient, and lattice thermal conductivity were examined. The Debye temperature was found to rise proportionally with tensile strain and decrease with temperature, suggesting that dilatation strain can enhance the mechanical and thermal stability of the compound. The thermoelectric analysis revealed n‐type behavior, with negative Seebeck coefficient values. This research offers valuable insights into the properties of Li2RuSn4, contributing to the understanding of its potential applications.