Related papers: First-principles study of superconducting ScRhP an…

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…

We report the synthesis and superconducting properties of the ternary phosphide ScRhP. The crystal structure of ScRhP is determined to be the ordered Fe2P type with the hexagonal P-62m space group by powder X-ray diffraction experiments.…

The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical and thermodynamical properties of potentially technologically significant superconductors CuRh2S4 and CuRh2Se4 have calculated using density functional theory (DFT)…

We report a comprehensive study on the elastic properties of a hexanary high-entropy alloy superconductor (ScZrNbTa)$_{0.685}$[RhPd]$_{0.315}$ at room and cryogenic temperatures, by Resonant Ultrasound Spectroscopy experiments. The derived…

To understand the most-recent experiment on room-temperature superconductivity in carbonaceous sulfur hydride (CSH) systems under high pressure, we have performed extensive stoichiometry and structure searches of ternary CSH compounds using…

In this study, we present a thorough investigation into the superconducting state of the ruthenium-based ternary equiatomic compound ScRuSi. Our analysis combines experimental techniques, including muon spin rotation/relaxation ($\mu$SR)…

We report the discovery of a bulk superconducting transition at 3.4 K in the ternary phosphide, ScIrP, which crystallizes in a hexagonal ZrNiAl-type structure without spatial inversion symmetry. On the basis of heat capacity data in a zero…

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…

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…

We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero pressure and temperature…

We have investigated the structural, electronic, mechanical, phononic, and superconducting properties of the Zr$_2$Ir compound with a body-centered tetragonal crystal structure using first-principles calculations. Our analysis reveals that…

Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…

Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…

LaRh2X2 (X = Al, Ga, In) compounds crystallize in a tetragonal layered ThCr2Si2-type structure and belong to a family of low critical temperature superconductors. Using first-principles density functional theory calculations implemented in…

Very recently carbon-rich NaC6 with sodalite-like structure has been predicted to show superconducting transition temperature above 100 K at relatively low applied (compared to high-Tc hydrides) hydrostatic pressures. We have investigated…

Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…

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.…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

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…

Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors utilizing the density functional theory (DFT). The elastic,…