Insights into the physical properties of newly synthesized AMn2P2 (A= Ca, Sr) via density functional theory

Abstract

AMn2P2 (A = Ca, Sr) materials are first-time investigation using ab-initio-based on Density Functional Theory (DFT). Different physical characteristics, including structural, thermal, electrical, mechanical, elastic anisotropic, and optical characteristics are investigated. We computed the crystal structure and lattice parameters, it demonstrates consistency with earlier experimental data. The calculated formation enthalpy and phonon calculation showed the thermodynamic and dynamical stability. Both AMn2P2 (A = Ca, Sr) materials seem to be stable by the standards of Born criteria, brittle in nature, and elastically anisotropic. The investigated elastic moduli show good agreement with previously calculated data where available. Metallic nature of AMn2P2 (A = Ca, Sr) materials has been confirmed from the band structure and DOS calculations. The optical properties such as dielectric constant, refractive index, absorption, conductivity, reflectivity, and loss function were also considered to predict optoelectronic besides photovoltaic devices. The very low minimum thermal conductivity ensured that CaMn2P2 can be used as a better Thermal Barrier Coating (TBC) material than SrMn2P2.