First Principle Study of Spin-Resolved Density of States, Magnetism and Mechanical Properties of the Iron Pnictide Compound CaFe2As2

We present an ab-initio study of the mechanical properties and spin-dependent Density of States (DOS) of the iron pnictide compound CaFe2As2 at ground state. Ground state energy calculations were performed using Density Functional Theory (DFT) with Projector Augmented Wave (PAW) pseudo potentials and a Plane Wave (PW) basis set. The Generalized Gradient Approximation (GGA) was employed for exchange-correlation effects. The QUANTUM ESPRESSO (QE) code was instrumental in this study, while THERMO_PW was utilized to assess mechanical properties. Our results indicate that the compound is mechanically stable. Poisson’s ratio suggests that the material is brittle and anisotropic. Electronic structure calculations reveal that CaFe2As2 exhibits metallic behavior.