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Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
Context. Asteroseismic determinations of structural parameters of hot B subdwarfs (sdB) have been carried out for more than a decade now. These analyses rely on stellar models whose reliability for the required task needs to be evaluated…
Binary Bi-Pd/Pt systems have attracted a lot of interest because of their topologically non-trivial nature along with superconductivity. We report the structural and superconducting properties of high-quality single-crystalline BiPt using a…
We report the synthesis, electronic properties, and electronic structure of ullmannite-type PtSbS, which has a cubic crystal structure without space inversion symmetry. Electrical resistivity and magnetization measured at low temperatures…
Abstract Characterizing the crystalline disorder properties of the heterovalent ternary semiconductors continues to challenge solid-state theory. Here, a Landau theory is developed for the wurtzite-based ternary semiconductor ZnSnN2. It is…
Motivated by the experimental detection of superconductivity in the low-carrier density half-Heusler compound YPtBi, we study the pairing instabilities of three-dimensional strongly spin-orbit coupled semimetals with a quadratic band…
The structural properties of the SrFe2As2 and CaFe2As2 compounds have been extensively analyzed by transmission electron microscopy (TEM) from room temperature down to 20K. The experimental results demonstrate that the SrFe2As2 crystal, in…
We report on the synthesis and on basic superconducting properties of a completely new Mo_2Re_3B ternary boride. The crystal structure of the Mo_2Re_3B compound is characterised by Pmmm space group and the cell parameters: a=11.626 A,…
The discovery of high-temperature superconductivity above 240 K in binary La-H and Y-H systems inspired further predictions of even higher transition temperatures in compounds such as YH10 and MgH6, which are likely to be dynamically…
Electronic nematicity, the breaking of the crystal lattice rotational symmetry by the electronic fluid, is a fascinating quantum state of matter. Recently, BaNi$_2$As$_2$ has emerged as a promising candidate for a novel type of nematicity…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…
The magnetic, thermal and transport properties of polycrystalline BaRu2As2 and SrRu2As2 samples with the ThCr2Si2 structure were investigated by means of magnetic susceptibility chi(T), electrical resistivity rho(T), and heat capacity Cp(T)…
Half Heusler (HH) thermoelectric alloys provide a wide platform to choose materials with non-toxic and earth abundant elements. This article presents an ab-initio theoretical evaluation of electrical and thermal transport properties of…
Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…
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…
Superconductors have the potential to revolutionize technology due to their ability to have zero electrical resistance. However, superconductor materials require either low temperatures or high pressures to function in a superconductive…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
We present a systematic pressure study of poly- and single crystalline SrFe2As2 by electrical resistivity and X-ray diffraction measurements. SrFe2As2 exhibits a structural phase transition from a tetragonal to an orthorhombic phase at…
The electronic structure of BaTi2As2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by angle-resolved photoemission spectroscopy. The electronic structure shows multi-orbital nature and…