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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.
NMR is the technique of election to probe the local properties of materials. Herein we present the results of density functional theory (DFT) textit{ab initio} calculations of the NMR parameters for fluorapatite (FAp), a calcium orthophosphate minera
The equation of state, structural behavior and phase stability of {alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit coupling and st
Electronic and magnetic properties of Ga$_{1-x}$Mn$_{x}$As, obtained from first-principles calculations employing the hybrid HSE06 functional, are presented for $x=6.25%$ and $12.5%$ under pressures ranging from 0 to 15 GPa. In agreement with photoem
Interactions of two-dimensional MXene sheets and electron beam of (scanning) transmission electron microscope are studied via first-principles calculations. We simulated the knock-on displacement threshold for Ti$_3$C$_2$ MXene sheet via ab initio mo
We investigate the temperature-pressure phase diagram of BaTiO_3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when the zero-p