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By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
At 300 K, Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$H$_{x}$ hydrides crystallize sequentially with increasing H concentration in various structures related to a lowering of the cubic MgCu$_{2}$ type structure of the parent alloy: cubic C1, monoclinic M1,…
We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
Research on high-entropy-alloy (HEA) superconductors is a growing field in material science. In this study, we explored new HEA-type superconductors and discovered a CuAl2-type superconductor Co0.2Ni0.1Cu0.1Rh0.3Ir0.3Zr2 with a HEA-type…
We observed superconductivity ($T_{c}$ $\simeq$2-3 K) in Li$_{x}$RhB$_{y}$ intermetallics wherein $x$ and $y$ vary over a wide compositional range. The crystal structure consists of cubic unit-cell ($a$ $\simeq$ 12.1 \AA ) with…
We study the resistivity of three-dimensional semimetals with linear dispersion in the presence of on-site electron-electron interaction. The well-known quadratic temperature dependence of the resistivity of conventional metals is turned…
The structure and static magnetic properties - saturation magnetization, perpendicular anisotropy, spectroscopic g-factor, and orbital magnetization - of thin-film 3d transition metal alloys are determined over the full range of alloy…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
Recent experiments suggest that low carrier density three-dimensional (3D) metals ZrTe$_5$ and HfTe$_5$ exhibit the 3D quantum Hall (QH) effect with Hall resistivity plateaus and a metal-insulator transition in strong magnetic fields. The…
Temperature-driven metal-insulator and pressure-driven insulator-metal transitions observed in(BEDT-TTF)8[Hg4X12(C6H5Y)2]] with X = Y = Br are studied through band structure calculations based on X-ray crystal structure determination and…
Two-dimensional (2D) transition metal nitrides have a wide prospect of applications in the fields of physics, chemistry, materials, etc. However, 2D transition metal nitrides with strong magnetism, especially high N$\rm \acute{e}$el…
In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
The Weyl semimetal CeAlSi crystallises in the noncentrosymmetric tetragonal space group $I4_1md$ and exhibits ferromagnetic order below 8 K, thereby breaking both spatial inversion and time-reversal symmetries. This unique combination of…
We have performed an experimental and theoretical investigation on the spin reorientation transitions Ho$_{1-y}$Gd$_y$Al$_2$ compounds. Crystallographic, magnetic and calorimetric measurements have been performed for five selected samples…
Artificial confinement of electrons by tailoring the layer thickness has turned out to be a powerful tool to harness control over competing phases in nano-layers of complex oxides. We investigate the effect of dimensionality on transport…
Electrical resistivity, magnetic susceptibility, and specific heat measurements on single crystals of La$Tr_2$Al$_{20}$ with $Tr$ = Mo and W revealed that these compounds exhibit superconductivity with transition temperatures $T_c$ = 3.22…
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…
We present results of comprehensive study of electronic properties of (TiZrNbCu)(1-x)Ni(x) metallic glasses performed in broad composition range x encompassing both, high entropy (HE) range, and conventional Ni-base alloy concentration…