Related papers: The origin of the vanadium dioxide transition entr…
We report on the structural, electronic and vibrational properties of the Ga$_{1-x}$In$_x$N alloy using virtual crystal approximation (VCA) from first-principles. A band gap bowing parameter of 3.85 eV is obtained with the TB09 functional.…
Heat and momentum transfer of low-Prandtl-number fluid ($Pr=0.029$) in a closed rectangular cavity ($100\times60\times10$ mm$^3$) heated at one side and cooled at the opposite side are analyzed. The electromagnetic forces into the liquid…
Vanadium dioxide is a complex oxide material, which shows large resistivity and optical reflectance change while transitioning from the insulator to metal phase at ~68 {\deg}C. In this work, we use a modified atmospheric thermal oxidation…
In this paper, we propose a computational framework, based on the VASP and phono3py computer codes, to obtain the thermoelectric figure of merit from the electron-phonon and phonon-phonon interactions using finite displacements in…
We analyze the stochastic thermodynamics of systems with continuous space of states. The evolution equation, the rate of entropy production, and other results are obtained by a continuous time limit of a discrete time formulation. We point…
We study numerically the propagation of a hot thermal transient through a U-bend via an ensemble of wall-resolved large eddy simulations. Conjugate heat transfer between fluid and solid domains is accounted for. The flow is in a fully…
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial…
We calculate numerically the normal modes of vibrations in 3D jammed packings of soft spheres as a function of the packing fraction and obtain the energy diffusivity, a spectral measure of transport that controls sound propagation and…
First-order phase transitions in solids are notoriously challenging to study. The combination of change in unit cell shape, long range of elastic distortion, and flow of latent heat leads to large energy barriers resulting in domain…
We argue that the intrinsic glassy degrees of freedom in amorphous solids giving rise to the thermal conductivity plateau and the ``boson peak'' in the heat capacity at moderately low temperatures are directly connected to those motions…
Transition temperature data obtained as a function of particle density in the $^4$He-Vycor system are compared with recent theoretical calculations for 3D Bose condensed systems. In the low density dilute Bose gas regime we find, in…
In the present work, we have performed the phonon dispersion calculations of body-centered cubic Vanadium (V) and Niobium (Nb) with the supercell approach using different supercell size. Using DFT method, the calculated phonon spectra of V…
Historically, the soft mode theory of ferroelectric phase transitions has been developed for the high-temperature (paraelectric) phase, where the phonon mode softens upon decreasing the temperature. In the low-temperature ferroelectric…
Epitaxial SrTi1-xVxO3 thin films with thicknesses of ~16 nm were grown on (001)-oriented LSAT substrates using the pulsed electron-beam deposition technique. The transport study revealed a temperature driven metal-insulator transition (MIT)…
The insulator-to-metal transition (IMT) in strongly correlated materials, such as vanadium dioxide (VO2), offers a transformative platform for next-generation adaptive electronics and neuromorphic computing. However, harnessing this…
We study the thermodynamics of systems based on a Fock space representation inspired by the differential-difference operators proposed in Ref. \cite{Dunkl}. We calculate thermodynamic functions as the entropy and heat capacity and compare…
Motional heating of ions in micro-fabricated traps is a challenge hindering experimental realization of large-scale quantum processing devices. Recently a series of measurements of the heating rates in surface-electrode ion traps…
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…
The transition voltage of an abrupt metal-insulator transition (MIT), observed by applying an electric field to two-terminal devices fabricated on a Mott insulator VO_2 film, decreases with increasing temperature up to 334K. The abrupt…
As predicted by the second law of thermodynamics, the increase of entropy is irreversible in time. However, in quantum mechanics the evolution of quantum states is symmetrical about time-reversal, resulting a contradiction between…