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Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
The virial expansion method is applied within a harmonic approximation to an interacting N-body system of identical fermions. We compute the canonical partition functions for two and three particles to get the two lowest orders in the…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
Quasiparticle theory gives a local relation between heat current and temperature gradient, provided the quasiparticle mean free path is smaller than the scale of variation of temperature. When mean free paths are comparable to sample size,…
Suitably superimposed grey-medium solutions of the Boltzmann transport equation (BTE) provide a simple yet accurate description of non-grey quasiballistic heat conduction in transient thermal grating experiments. Recent applications of…
In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
Acoustic-phonon-assisted thermalization kinetics of excitons in quantum wells (QWs) is developed for small concentrations of particles, $\rho_{\rm 2D} \lesssim 10^9$ cm$^{-1}$, when particle-particle interaction can be neglected while…
We present a first-principles lattice calculations to comprehend the thermal expansion $\alpha(T)$ and lattice thermal conductivity $\kappa_{ph}$ of ScAgC. The obtained positive frequencies of phonon dispersion shows the dynamical stability…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
We investigate detailed lattice dynamics of copper halides CuX (X=Cl, Br, I) using neutron inelastic scattering measurements and ab-initio calculations aimed at a comparative study of their thermal expansion behavior. We identify the low…
Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temperature applications. The feasibility of incorporating these…
We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and the electronic thermal excitations…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
We introduce a diagnostic -- the quantum noise fraction $\beta$ -- that determines the maximum sensitivity improvement achievable through quantum enhancement for any gravitational wave detector. Applied to the landscape of proposed…
In a previous article we developed an approach to the optimal (minimum variance, unbiased) statistical estimation technique for the equilibrium displacement of a damped, harmonic oscillator in the presence of thermal noise. Here, we expand…
In this work, a thermal rectification ratio $\eta$ of 18.5% was observed in partially perforated graphene with the use of Molecular Dynamics (MD) simulations. In all cases studied here, heat preferentially flows from the porous to the…