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Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio…

Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…

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…

We have investigated the structural, elastic, electronic, thermophysical, superconducting, and optical properties of ScYH6 under uniform hydrostatic pressures up to 25 GPa, using the density functional theory (DFT) formalism. Most of…

Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…

Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…

Sigma-phase Fe65.9V34.1 alloy was investigated with the M\"ossbauer spectroscopy. M\"ossbauer spectra were recorded in the temperature interval of 80-300 K. Their analysis in terms of the hyperfine distribution protocol yielded the average…

The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict…

We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm…

We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…

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…

PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…

We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…

The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…

We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…

The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…

Through first-principles calculation based on the density functional theory (DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$…

Fe-gluconate was studied by means of the M\"ossbauer spectroscopy in the temperature interval of 80-305K. The measured spectra were analyzed in terms of two subspectra and, alternatively, two distributions of the quadrupole splitting. The…