Abstract
The present study explores the structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn2P2 using a pseudopotential plane-wave method in the framework of density functional theory within the generalized gradient approximation. The calculated lattice constants and internal coordinates are in very good agreement with the experimental findings. Independent single-crystal elastic constants as well as numerical estimations of the bulk modulus, the shear modulus, Young's modulus, Poisson's ratio, Pugh's indicator of brittle/ductile behaviour and the Debye temperature for the corresponding polycrystalline phase were obtained. The elastic anisotropy of BaIn2P2 was investigated using three different indexes. The calculated electronic band structure and the total and site-projected l-decomposed densities of states reveal that this compound is a direct narrow-band-gap semiconductor. Under the influence of hydrostatic pressure, the direct D–D band gap transforms into an indirect B-D band gap at 4.08 GPa, then into a B–Γ band gap at 10.56 GPa. Optical macroscopic constants, namely, the dielectric function, refractive index, extinction coefficient, reflectivity coefficient, absorption coefficient and energy-loss function, for polarized incident radiation along the [100], [010] and [001] directions were investigated.
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•Some physical properties of the newly synthesized monoclinic BaIn2P2 have been predicted.•Elastic parameters reveal that BaIn2P2 is mechanically stable and has a relatively small bulk modulus and a brittle character.•The BaIn2P2 compound exhibits noticeable elastic anisotropy.•BaIn2P2 is a direct narrow-band-gap semiconductor.•The optical properties exhibit noticeable anisotropy.