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In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (electric or polarisation fields) to the strain or stress dependence of its dielectric susceptibility or stiffness tensors. Comparing with current finite-field methodologies for the calculation of electrostriction, we demonstrate that our presented methodology offers significant advantages of efficiency, robustness, and ease of use. These advantages render tractable the highthroughput theoretical investigation into the largely unknown electrostrictive properties of materials.
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 principles in
The bulk photovoltaic effect (BPVE) has attracted an increasing interest due to its potential to overcome the efficiency limit of traditional photovoltaics, and much effort has been devoted to understanding its underlying physics. However, previous w
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in $alpha$-alumina. Many body perturbation theory within GW approximation in recent years have been used extensively to study excited st
We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the bonding sit
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requ