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We use theory and first-principles calculations to explore mechanisms for control of the translational and point group symmetries of crystals in ultrafast optical experiments. We focus in particular on mechanisms that exploit anharmonic…
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling time. It is interoperable with standard ab-initio molecular…
The adiabatic cristal model is offered. It is shown that springy nuclei oscillations relatively electronic envelops and waves of such oscillations (inherent oscillations and waves) may exist in crystals. The analysis of experimental…
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…
This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some of the thermal properties of interest and describe how they…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer…
We investigate the thermodynamics of model systems exhibiting two-scale fractal spectra. In particular, we present both analytical and numerical studies on the temperature dependence of the vibrational and electronic specific heats. For…
We performed temperature- and doping-dependent high-resolution Raman spectroscopy experiments on YBa$_2$Cu$_3$O$_{7-\delta}$ to study $B$$_{\rm 1g}$ phonons. The temperature dependence of the real part of the phonon self-energy shows a…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
We present a microscopic theory for ultrafast control of solids with high-intensity terahertz frequency optical pulses. When resonant with selected infrared-active vibrations, these pulses transiently modify the crystal structure and lead…
The body-centered cubic Coulomb crystal of ions in the presence of a uniform magnetic field is studied using the rigid electron background approximation. The phonon mode spectra are calculated for a wide range of magnetic field strengths…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Phonons in single crystals of PrFeAsO_{1-y} are investigated using high-resolution inelastic x-ray scattering and ab initio pseudopotential calculations. Extensive measurements of several samples at temperatures spanning the magnetic…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
The aim of the present paper is to provide a preliminary investigation of the thermodynamics of particles obeying monotone statistics. To render the potential physical applications realistic, we propose a modified scheme called…
A new thermodynamic theory for optical multimode systems is proposed. Theory is based on a weighted Bose-Einstein law, and includes the state equation, the fundamental equation for the entropy and a metric to measure the accuracy of the…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…