Related papers: High pressure mediated physical properties of Hf2A…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…
Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
First-principles investigation within the density functional theory is utilized to explore the physical properties of a superconducting topological semimetal Sn4Au under pressure within the range of 0-5 GPa. According to the computed…
Actinide-bearing intermetallics display unusual electronic, magnetic, and physical properties which arise from the complex behavior of their 5$f$ electron orbitals. Temperature ($T$) effects on actinide intermetallics are well studied, but…
In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical hardness, elastic anisotropy, optical properties,…
In order to understand the unexpected superconducting behavior of MgB$_2$ compound we have made electronic structure calculations for MgB$_2$ and closely related systems. Our calculated Debye temperature from the elastic properties indicate…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
We report on an infrared study on the undoped compound BaFe2As2 as a function of both pressure (up to about 10 GPa) at three temperatures (300, 160, and 110 K). The evolution with pressure and temperature of the optical conductivity shows…
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…
In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
Hexagonal boron nitride (hBN) and black phosphorus (bP) are crystalline materials that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. The knowledge of the thermal…
Most recently the formation of boron monoxide (BO) in the two-dimensional (2D) form has been confirmed experimentally (J. Am. Chem. Soc. 2023, 145, 14660). Motivated by the aforementioned finding, herein we theoretically explore the key…
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…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
High pressure and high temperature properties of AB (A = $^6$Li, $^7$Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H$^{-}$ sublattice features in the low-pressure electronic structure…