First Principles Study of SnO Under High Pressure

TL;DR

This study uses first-principles calculations to analyze the structural, elastic, electronic, and optical properties of SnO under high pressure, revealing phase-dependent electronic behavior and high anisotropy.

Contribution

It provides a comprehensive first-principles analysis of SnO under high pressure, including elastic, electronic, and optical properties, which were previously not fully characterized.

Findings

SnO remains mechanically stable at all pressures studied.

SnO transitions from semiconducting to metallic with increasing pressure.

SnO exhibits high elastic anisotropy.

Abstract

This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high pressure. The elastic properties such as the elastic constants Cij bulk modulus, shear modulus, Young modulus, anisotropic factor, Pugh ratio, Poisson ratio are calculated and analyzed. Mechanical stability of SnO at all pressure are confirmed by using Born stability criteria in terms of elastic constants and are associated with ductile behaviour based on G/B ratios. It is also found that SnO exhibits very high anisotropy. The energy band structure and density of states are also calculated and analyzed. The results show the semiconducting and metallic properties at 0 (zero) and high pressure, respectively. Furthermore, the optical properties such as dielectric function, refractive index, photoconductivity, absorption coefficients, loss function and reflectivity are also calculated. All the results are compared with those of the SnO where available but most of the results at high pressure are not compared due to unavailability of the results.