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Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
We elucidate the transport properties and electronic structures of distorted rutile-type WO2. Electrical resistivity and Hall effect measurements of high-quality single crystals revealed the transport property characteristics of topological…
In metallic glasses a clear correlation had been established between plasticity or ductility with the Poisson ratio and alternatively the ratio of the elastic bulk modulus to the shear modulus, K/G. Such a correlation between these two…
Twisted bilayers offer a compelling and, at times, confounding platform for the engineering of new twistronic materials. Whereas standard studies almost exclusively focus on the explicit enigma that is presented by twist-angles, perhaps…
The electronic structure and chemical bonding of Beta-Ta synthesized as a thin 001-oriented film (space group P421m) is investigated by 4f core level and valence band X-ray photoelectron spectroscopy and compared to alfa-Ta bulk. For the…
Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the…
We study the dependence of the electronic structure of iron pnictides on the angle formed by the arsenic-iron bonds. Within a Slater-Koster tight binding model which captures the correct symmetry properties of the bands, we show that the…
The effect of doping on electronic and other related properties of PbO-type FeSe1-xTex has been investigated theoretically using density functional method. The elastic properties for mono- and poly-crystalline FeSe1-xTex system are…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
Temperature dependent transport of disordered electronic systems is examined in the presence of strong correlations. In contrast to what is assumed in Fermi liquid approaches, finite temperature behavior in this regime proves largely…
Superconducting high-entropy alloys have recently emerged as a new platform for exploring superconductivity in highly disordered metallic systems and may offer advantages for applications requiring mechanical robustness and tolerance to…
The full-potential linear augmented plane-wave calculations have been applied to investigate the systematic change of electronic structures in CaAlSi due to different stacking sequences of AlSi layers. The present ab-initio calculations…
The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…
Quasicrystals are assumed to be electronically stabilized by a Hume-Rothery type mechanism. This explains most of the peculiar properties of quasicrystals. The stabilization is investigated by electronic transport properties, as they depend…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
A heavy-fermion paramagnet UTe$_2$ has been a strong candidate for a spin-triplet superconductor. Experiments on UTe$_2$ under pressure have been vigorously conducted, and rich phase diagrams have been suggested. Multiple superconducting…