Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN …
RI Eglitis - International journal of modern physics B, 2014 - World Scientific
In this paper, the review of recent results of calculations of surface relaxations, energetics,
and bonding properties for ABO 3 perovskite (001),(011) and (111) surfaces using mostly a …
and bonding properties for ABO 3 perovskite (001),(011) and (111) surfaces using mostly a …
A brief introduction to the ABINIT software package
X Gonze - Zeitschrift für Kristallographie-Crystalline Materials, 2005 - degruyter.com
A brief introduction to the ABINIT software package is given. Available under a free software
license, it allows to compute directly a large set of properties useful for solid state studies …
license, it allows to compute directly a large set of properties useful for solid state studies …
High-throughput density-functional perturbation theory phonons for inorganic materials
The knowledge of the vibrational properties of a material is of key importance to understand
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …
First-principle studies of the lattice dynamics of crystals, and related properties
The crystal lattice is never rigid. Due to temperature, external fields or pressure, the nuclei
vibrate, the lattice distorts, and instabilities can induce phase transitions. We review the …
vibrate, the lattice distorts, and instabilities can induce phase transitions. We review the …
First-principles calculations of lattice dynamics and thermal properties of polar solids
Although the theory of lattice dynamics was established six decades ago, its accurate
implementation for polar solids using the direct (or supercell, small displacement, frozen …
implementation for polar solids using the direct (or supercell, small displacement, frozen …
Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction
Exploring and evaluating the potential applications of two-dimensional graphene is an
increasingly hot topic in graphene research. In this paper, by studying the adsorption of NO …
increasingly hot topic in graphene research. In this paper, by studying the adsorption of NO …
Calcium fluoride as high-k dielectric for 2D electronics
C Wen, M Lanza - Applied Physics Reviews, 2021 - pubs.aip.org
Calcium fluoride is a dielectric material with a wide bandgap ($12.1 eV) and a relatively high
dielectric constant ($6.8) that forms a van der Waals interface with two-dimensional (2D) …
dielectric constant ($6.8) that forms a van der Waals interface with two-dimensional (2D) …
High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride
We investigate the accuracy and transferability of a recently developed high-dimensional
neural network (NN) method for calcium fluoride, fitted to a database of ab initio density …
neural network (NN) method for calcium fluoride, fitted to a database of ab initio density …
Ab initio calculations of the electronic structure and centers
H Shi, RI Eglitis, G Borstel - Physical Review B—Condensed Matter and …, 2005 - APS
We present and discuss the results of calculations of the Ca F 2 bulk and surface electronic
structure. These are based on the ab initio Hartree-Fock method with electron correlation …
structure. These are based on the ab initio Hartree-Fock method with electron correlation …
[HTML][HTML] Electronic properties of CaF2 bulk and interfaces
The electronic band structures of ultra-wide gap CaF 2 are investigated with both the hybrid
functional and the efficient generalized gradient approximation (GGA)+ U scheme. The …
functional and the efficient generalized gradient approximation (GGA)+ U scheme. The …