Related papers: Electronic structure and elasticity of the Ta-W so…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
We have performed high resolution photoemission study of substitutionally disordered alloys Cu-Pt, Cu-Pd, Cu-Ni, and Pd-Pt. The ratios between alloy spectra and pure metal spectra are found to have dips at the Fermi level when the residual…
Heusler alloys with $Ni-Mn-Cu$ (all d-transition metal) composition have been studied; equilibrium structures for different magnetic configurations are found. Elastic constants and tetragonal distortion are analyzed. Distortion effect on…
The evolution of porous structure and mechanical properties of binary glasses under tensile loading were examined using molecular dynamics simulations. We consider vitreous systems obtained in the process of phase separation after a rapid…
The effects of strong electronic correlations and disorder are crucial for emergent phenomena such as unconventional superconductivity, metal-insulator transitions, and quantum criticality. While both are omnipresent in real materials,…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
We report a first-principles density-functional calculation of the electronic structure and properties of the recently discovered superconducting beta-pyrochlore oxide KOs_2O_6. We find that the electronic structure near the Fermi energy…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
We poorly understand the properties of amorphous systems at small length scales, where a continuous elastic description breaks down. This is apparent when one considers their vibrational and transport properties, or the way forces propagate…
We report on the low-energy electronic structure of Tantalum ditelluride (1$T'$-TaTe$_2$), one of the charge density wave (CDW) materials from the group V transition metal dichalcogenides using angle-resolved photoemission spectroscopy…
We report the observation of two-threshold voltage-current characteristics accompanied by a peak of broadband current noise between the two threshold voltages in the insulating state at low densities in the 2D electron system in ultra-high…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
Tailored optical excitations can steer a system along non-equilibrium pathways to metastable states with specific structural or electronic properties. The light-induced hidden state of 1T-TaS$_{2}$, with its strongly enhanced conductivity…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
Bottom-up design of high-entropy ceramics is a promising approach for realizing materials with unique combination of high hardness and fracture-resistance at elevated temperature. This work offers a simple yet fundamental design criterion -…
We present electronic band structure of Ag$_5$Pb$_2$O$_6$ with layered hexagonal structure containing one-dimensional chains and two-dimensional Kagom\'{e} layers of silver. A half-filled conduction band shows extremely simple, single…
In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…
The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
We study the robustness of an evolving system that is driven by successive inclusions of new elements or constituents with $m$ random interactions to older ones. Each constitutive element in the model stays either active or is temporarily…