Related papers: Electron localization : band-by-band decomposition…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Many transition metal oxides (TMOs) are Mott insulators due to strong Coulomb repulsion between electrons, and exhibit metal-insulator transitions (MITs) whose mechanisms are not always fully understood. Unlike most TMOs, minute doping in…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of…
We present a detailed study of the quantum site percolation problem on simple cubic lattices, thereby focussing on the statistics of the local density of states and the spatial structure of the single particle wavefunctions. Using the…
A theory for the relaxation rates of a test electron and electron temperature in quantum wires due to deformation, piezoelectric acoustical and polar optical phonon scattering is presented. We represent intra- and inter-subband relaxation…
Based on recent developments in the first-principles theory of flexoelectricity, we generalize the concept of absolute deformation potential to arbitrary nonpiezoelectric insulators and deformation fields. To demonstrate our formalism, we…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To date most theoretical studies of so-called large polarons,…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We study Anderson localization of ultracold atoms in weak, one-dimensional speckle potentials, using perturbation theory beyond Born approximation. We show the existence of a series of sharp crossovers (effective mobility edges) between…
The dependence of the localization length on the number of occupied subbands $N$ in low-dimensional semiconductors is investigated. The localization length is shown to be proportional to the number of occupied subbands in…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
The theory of the insulating state discriminates between insulators and metals by means of a localization tensor, which is finite in insulators and divergent in metals. In absence of time-reversal symmetry, this same tensor acquires an…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…
We present a linear stability analysis of a planar metal electrode during steady electrodeposition. We extend the previous work of Sundstrom and Bark by accounting for the extended space-charge density, which develops at the cathode once…
We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach…