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To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
Electrons and holes confined in quantum dots define an excellent building block for quantum emergence, simulation, and computation. In order for quantum electronics to become practical, large numbers of quantum dots will be required,…
Ab initio electronic structure calculations based on gradient corrected density functional theory were performed on a class of novel quaternary compounds AgPb$_{m}SbTe$_{2+m}$, which were found to be excellent high temperature…
We present a combined density functional theory (DFT), one-step model of photoemission, and soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the electronic structure of the quaternary borocarbide superconductor…
Electrical properties of multilayer arrays of germanium nanoclusters grown on the silicon (001) surface at low temperature have been studied. A correlation between the quantum dot (QD) density estimated from STM and the charge accumulated…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
In this work, we provide important insights into the evolution of half-metallicity in quaternary Heusler alloys. Employing {\it ab initio} electronic structure methods we study 18 quaternary Heusler compounds having the chemical formula…
Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…
The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…
In nodal-line semimetals linearly dispersing states form Dirac loops in the reciprocal space, with high degree of electron-hole symmetry and almost-vanishing density of states near the Fermi level. The result is reduced electronic screening…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Nanolaminated materials exhibit characteristic magnetic, mechanical, and thermoelectric properties, with large contemporary scientific and technological interest. Here, we report on the anisotropic Seebeck coefficient in nanolaminated…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
The ternary semiconductors NiZrSn and CoZrBi with C1_b crystal structure are introduced by calculating their basic structural, electronic and phononic properties using density functional theory. Both the gradient-corrected PBE functional…