Related papers: Correlated Band Structure of a Transition Metal Ox…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We recently reported on the first realization of ultraviolet photonic crystal laser based on zinc oxide [Appl. Phys. Lett. {\bf 85}, 3657 (2004)]. Here we present the details of structural design and its optimization. We develop a…
Understanding the interplay between electronic correlations and band topology remains a central challenge in condensed matter physics, primarily hindered by a language mismatch problem. While band topology is naturally formulated within a…
Inspired by the discovery of superconductivity in moir\'e materials with isolated narrow bandwidth electronic bands, here we analyze critically the question of what is the maximum attainable $T_c$ in interacting flat-band systems. We focus…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The newly discovered topological crystalline insulators (TCIs) harbor a complex band structure involving multiple Dirac cones. These materials are potentially highly tunable by external electric field, temperature or strain and could find…
An approach to analyzing the spinor wave functions that appear in the electronic structure calculations when taking the spin-orbit interaction into account is developed. It is based on the projection analysis of angular parts of wave…
Beyond-diffraction-limit optical absorption spectroscopy provides profound information on the graded band structures of composition-spread and stacked two-dimensional materials, in which direct/indirect bandgap, interlayer coupling,…
We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…
We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full potential linearized augmented plane wave results for…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic…
First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and…
In this work, the energy band structures of BGaN and BAlN alloys are systematically studied through first-principles calculation using HSE hybrid density functional theory by MedeA-VASP. Direct-indirect bandgap transition of BGaN alloys at…