A theoretical (DFT) study of structural, mechanical and thermodynamic properties of manganese arsenides CsMn4As3 and RbMn4As3

• DOI: 10.1016/j.cocom.2020.e00526
• Publication Date: 2020-12-03T07:08:42Z
• Authors: M.I. Kholil; M.T.H. Bhuiyan
• Keywords: 0103 physical sciences; 01 natural sciences

Abstract In the present article, we have studied the structural, mechanical, and thermodynamic properties of CsMn4As3 and RbMn4As3 compounds using the first-principles calculations based on density functional theory (DFT) for the first time. The calculated lattice constants and the other structural parameters are in accord with the experimental values. The analysis of the single elastic constants confirms the Born stability criteria that indicate the mechanical stability of the studied compounds. The Pugh’s ratio, Poisson’s ratio, and Cauchy pressure represent the ductile nature. The materials show the anisotropic in nature. The present calculated thermal conductivity indicates the possibility to be used as a thermal barrier coating (TBC) material. Debye temperature, Melting temperature, and Dulong-Petit limit have also been calculated as a thermodynamic property. The present study might provide more insight to the researcher for future theoretical and experimental work on double-layered type compounds.