Related papers: Electronic-Structure Correlations Governing Superc…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
A series of new Cr$_{5+x}$Mo$_{35-x}$W$_{12}$Re$_{35}$Ru$_{13}$C$_{20}$ high-entropy alloys (HEAs) have been synthesized and characterized by x-ray diffraction, scanning electron microscopy, electrical resistivity, magnetic susceptibility…
Niobium does not show any structure transition up to very high pressures. Nonetheless, by using density functional theory, we demonstrate in this work that it exhibits striking softening in elastic moduli C44 and C' at a pressure from 20 to…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
Superconductivity is one of the most intriguing properties of matter described by an attractive interaction that bounds electrons into Cooper pairs. To date, the highest critical temperature at ambient conditions is achieved in copper…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
A first-principles study of the electronic and superconducting properties of the Ni$_2$VAl Heusler compound is presented. The electron-phonon coupling constant of $\lambda_{ep}$ = 0.68 is obtained, which leads to a superconducting…
Transition metal dichalcogenides exhibit many unexpected properties including two-dimensional (2D) superconductivity as the interlayer coupling being weakened upon either layer-number reduction or chemical intercalation. Here we report the…
Materials with an ultra-low temperature coefficient of resistivity are desired for the temperature and flow sensors in high-precision electronic measuring systems. In this work, the Kubo-Greenwood formula, implemented in ab initio molecular…
We report a comprehensive investigation of the physical properties of LuOs3B2, characterized by an ideal Os-based kagome lattice. Resistivity and magnetization measurements confirm the emergence of type-II bulk superconductivity with a…
Double perovskites extend the design space for new materials, and they often host phenomena that don't exist in their parent perovskite compounds. Here, we present a detailed first principles study of the correlated double perovskite…
We study electron-electron Coulomb interactions in electronic systems whose Fermi surfaces possess a finite electric dipole density. Although there is no net dipole moment, we show that electric monopole-dipole interactions can become…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
In conventional superconductors, the interaction that pairs the electrons to form the superconducting state is mediated by lattice vibrations (phonons). In high-transition temperature (high-Tc) copper oxides, it is generally believed that…
In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal-insulator transition.…
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…
In low-dimensional metallic systems, lattice distortion is usually coupled to a density-wave-like electronic instability due to Fermi surface nesting (FSN) and strong electron-phonon coupling. However, the ordering of other electronic…
The emergence of superconductivity with strong correlation is one of the most attracted issues in condensed-matter physics, as seen in various unconventional superconductors. Here we show a new strongly correlated superconductor Li1-xNbO2…
We investigate unconventional superconductivity in three-dimensional electronic systems with the chemical potential close to a quadratic band touching point in the band dispersion. Short-range interactions can lead to d-wave…