Related papers: An ab initio study of structural, elastic and elec…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within…
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
The new structures, Cmc2$_1$-Si$_2$P$_2$X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic…
\emph{Ab-initio} calculations were performed on the scheelite type MGeO$_4$ (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studied the high pressure structural stability, elastic…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
Elastic constants and their derived properties of various cubic Heusler compounds were calculated using first-principles density functional theory. To begin with, Cu$_2$MnAl is used as a case study to explain the interpretation of the basic…
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
Electronic and lattice properties of MgB{$_2$} under uniaxial and hydrostatic compression are calculated. Lattice properties are optimized automatically by using the first-principles molecular dynamics (FPMD) method. Features of the…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
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…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…