Related papers: Static Born charges and quantum capacitance in met…
The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation…
Born effective charge (BEC), a fundamental quantity in lattice dynamics and ferroelectric theory, provides a quantitative measure of linear polarization response to ionic displacements. However, it does not account for higher-order effects,…
Based on recent first-principles computations in perovskite compounds, especially BaTiO3, we examine the significance of the Born effective charge concept and contrast it with other atomic charge definitions, either static (Mulliken,…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
In insulators, Born effective charges describe the electrical polarization induced by the displacement of individual atomic sublattices. Such a physical property is at first sight irrelevant for metals and doped semiconductors, where the…
We apply the Dynamical Mean Field Theory to the problem of charge ordering. In the normal state as well as in the Charge Ordered (CO) state the existence of polarons, i.e. electrons strongly coupled to local lattice deformation, is…
The pressure dependence of the Born effective charge, dielectric constant and zone-center LO and TO phonons have been determined for $3C$-SiC by a linear response method based on the linearized augmented plane wave calculations within the…
Due to potential applications in nano- and opto-electronics, two-dimensional (2D) materials have attracted tremendous interest. Their thermal transport properties are closely related to the performance of 2D materials-based devices. Here,…
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
We propose a simple way of evaluating the bulk spin generation of an arbitrary crystal with a known band structure in the strong spin-orbit coupling limit. We show that, in the presence of an electric field, there exists an intrinsic torque…
We address the question whether features known from quantum chromodynamics (QCD) can possibly also show up in solid-state physics. It is shown that spinless fermions of charge $e$ on a checkerboard lattice with nearest-neighbor repulsion…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
The paper discusses the fundamental behavior of the dynamical lattice thermal conductivity k(W) of bulk cubic semiconductor crystals. The calculation approach is based on solving Boltzmann-Peierls Phonon Transport Equation in the frequency…
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Electronic structure and lattice dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization…