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The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr$_{2}$GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission…
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
A model system is proposed to investigate the chemical equilibrium and mechanical stability of biological spherical-like nanoshells in contact with an aqueous solution with added dissociated electrolyte of a given concentration. The ionic…
In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…
We report the superconductivity of the CaSn3 single crystal with a AuCu3-type structure, namely cubic space group Pm3m. The superconducting transition temperature TC=4.2 K is determined by the magnetic susceptibility, electrical…
By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…
The single-layered ruthenate Sr$_2$RuO$_4$ has attracted a great deal of interest as a spin-triplet superconductor with an order parameter that may potentially break time reversal invariance and host half-quantized vortices with Majorana…
Here we report the discovery of the first ternary molybdenum pnictide based superconductor K2Mo3As3. Polycrystalline samples were synthesized by the conventional solid state reaction method. X-ray diffraction analysis reveals a…
By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…
The crystal structure of the layered iron arsenide Sr3Sc2O5Fe2As2 was determined between 300 and 10 K. The lattice parameters of the tetragonal cell decrease anisotropically according to delta(c)/c : delta(a)/a = 4.2, which results in a…
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and…
Thermodynamic stability of N$_2$ clathrate hydrates in the sI and sII structures is investigated using density functional theory with several exchange-correlation functionals, explicitly accounting for composition (cage occupancies) and…
Recently, Bafekry et al. [Appl. Phys. Lett. 119, 142102 (2021)] reported their density functional theory (DFT) results on the elastic constants of a novel C6N7 monolayer. They predicted a very soft elastic modulus of 36.29 GPa for the C6N7…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…
We have looked into the structural, mechanical, optoelectronic, superconducting state and thermophysical aspects of intermetallic compound Zr$_3$Ir using the density functional theory (DFT). Many of the physical properties, including…
Inelastic neutron scattering experiments have been carried out to determine the crystal field states of the Kondo lattice heavy fermions CeRuSn3 and CeRhSn3. Both the compounds crystallize in LaRuSn3-type cubic structure (space group Pm-3n)…
String theory on AdS$_3$ $\times$ S$^3$ $\times$ $\mathcal{M}_4$ provides a well-studied realization of AdS$_3$/CFT$_2$ holography, but its non-perturbative structure at finite $N \sim 1/G_N^{(3)}$ is largely unknown. A long-standing puzzle…
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…