Related papers: Lattice dynamics of anharmonic solids from first p…
We study a three dimensional Z(3)-symmetric effective theory of high temperature QCD. The exact lattice-continuum relations, needed in order to perform lattice simulations with physical parameters, are computed to order O(a^0) in lattice…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We study a three dimensional Z(3)-symmetric effective theory of high temperature QCD. The exact lattice-continuum relations, needed in order to perform lattice simulations with physical parameters, are computed to order O(a^0) in lattice…
First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel…
We consider a one-dimensional mono-atomic lattice with random perturbations of masses spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest-neighbour interactions and allowing for a provision of pinning…
The anharmonic lattice is a representative example of an interacting bosonic many-body system. The self-consistent harmonic approximation has proven versatile for the study of the equilibrium properties of anharmonic lattices. However, the…
Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
We propose an improvement of the differential method for the computation of the equation of state of QCD from lattice simulations. In contrast to the earlier differential method our technique yields positive pressure for all temperatures…
The lattice technique of studying the strong interaction of matter is used to obtain predictions of the hadronic spectrum. These simulations were performed by the UKQCD collaboration using full (unquenched) QCD. Details of the results, a…
Lattice kinetic equations incorporating the effects of external/internal force fields via a shift of the local fields in the local equilibria, are placed within the framework of continuum kinetic theory. The mathematical treatment reveals…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex…
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of…
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…
Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Re and Tc calculated within the quasi-harmonic approximation, including Gr\"uneisen parameters, temperature-dependent lattice parameters,…