Related papers: First-Principles Calculations at Constant Polariza…
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our…
We present a simple technique to calculate spin-orbit coupling, $\langle {\bf L}\cdot{\bf S} \rangle$, and branching ratio measured in x-ray absorption spectroscopy. Our method is for first-principles electronic structure calculation and…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
Finite-field calculations in periodic insulators are technically and conceptually challenging, due to fundamental problems in defining polarization in extended solids. While significant progress has been made recently with the establishment…
The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly…
It is nowadays a quite diffuse idea that variations of electronic polarisation, as introduced by Resta[1], in condensed matter theory are related to a "Berry phase"[2], as shown by Vanderbilt. The derivation of the latter geometric phase is…
We develop a formalism and a computational method to study polarons in insulators and semi-conductors from first principles. Unlike in standard calculations requiring large supercells, we solve a secular equation involving phonons and…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
The absorption sites and the low-lying rotational and vibrational (RV) energy states for H$_2$ adsorbed within a metal-organic framework are calculated via van der Waals density functional theory. The induced dipole due to bond stretching…
We present an approach for first principles investigations on the spin driven electric polarization in type II multiferroics. We propose a parametrization of the polarization with the parameters calculated using the Korringa-Kohn-Rostoker…
Macroscopically, confined electron gases at polar oxide interfaces are rationalized within the simple "polar catastrophe" model. At the microscopic level, however, many other effects such as electric fields, structural distortions and…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
We discuss a non-perturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first…
A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the full vibrational power spectrum of carbon dioxide from a…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to…
We present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric polarization. As an application, we present the first ab initio…
We propose a linear-combination-of-pseudo-atomic-orbitals scheme for a finite electric field method based on the modern theory of polarization. We derive the matrix elements of the effective potential for the field and the corresponding…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…