相关论文: First-principles theory and calculation of flexoel…

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…

In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…

The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…

A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…

We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…

Upon application of a uniform strain, internal sub-lattice shifts within the unit cell of a non-centrosymmetric dielectric crystal result in the appearance of a net dipole moment: a phenomenon well known as piezoelectricity. A macroscopic…

A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good…

Flexoelectricity shows promising applications for self-powered devices with its increased power density. This paper presents a second-order computational homogenization strategy for flexoelectric composite. The macro-micro scale transition,…

This paper develops the equilibrium equations describing the flexoelectric effect in soft dielectrics under large deformations. Previous works have developed related theories using a flexoelectric coupling tensor of mixed material-spatial…

Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…

First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supercell force-constant calculations or the linear response…

Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…

We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…

We calculate the bulk photovoltaic response of the ferroelectrics BaTiO$_3$ and PbTiO$_3$ from first principles by applying "shift current" theory to the electronic structure from density functional theory. The first principles results for…

The aim of this Chapter is to provide an account of recent advances in the first-principles modeling of ferroelectric oxide nanostructures. Starting from a microscopic description of ferroelectricity in bulk materials and considering then,…

Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…

Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…

Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…

Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…

A first-principles-based technique is developed to investigate properties of Ba(Zr,Ti)O$_3$ relaxor ferroelectrics as a function of temperature. The use of this scheme provides answers to important, unresolved and/or controversial…