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Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
We discover a new topological excitation of two dimensional electrons in the quantum Hall regime. The strain dependence of resistivity is shown to change sign upon crossing filling-factor-specified boundaries of reentrant integer quantum…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
We have systematically investigated substrate-strain effects on the electronic structures of two representative Sr-iridates, a correlated-insulator Sr$_2$IrO$_4$ and a metal SrIrO$_3$. Optical conductivities obtained by the \emph{ab initio}…
Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…
We study the instabilities of a particle-hole symmetric Weyl metal with both electron and hole Fermi surfaces (FS) around the Weyl points. For a repulsive interaction, we find that the leading instability is towards a longitudinal…
The interrelation between disorder and interactions in two dimensional electron liquid is studied beyond weak coupling perturbation theory. Strong repulsion significantly reduces the electronic density of states on the Fermi level. This…
We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit…
We study a controlled large-$N$ theory of electrons coupled to dynamical two-level systems (TLSs) via spatially-random interactions. Such a physical situation arises when electrons scatter off low-energy excitations in a metallic glass,…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
We consider the electric conductivity in normal metals in presence of a strong magnetic field. It is assumed here that the Fermi surface of a metal has rather complicated form such that different types of quasiclassical electron…
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…
Pair density waves (PDWs) are a inhomogeneous superconducting states whose Cooper pairs possess a finite momentum resulting in a oscillatory gap in space, even in the absence of an external magnetic field. There is growing evidence for the…
The manner in which metallic glasses fail under external loading is known to correlate well with those glasses' Poisson's ratio $\nu$: low-$\nu$ (compressible) glasses typically feature brittle failure patterns with scarce plastic…
Strongly correlated two dimensional electrons are believed to form a spin liquid in some regimes of density and temperature. As the density is varied, one expects a transition from this spin liquid state to a spin density wave…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal$-$element alloys. We present phase and property analysis of quinary…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…