相关论文: Anisotropic temperature-dependent lattice paramete…
The quality factor (Q) links seismic wave energy dissipation to physical properties of the Earth's interior, such as temperature, stress and composition. Frequency independence of Q, also called constant Q for brevity, is a common…
Topological materials provide an exclusive platform to study the dynamics of relativistic particles in table-top experiments and offer the possibility of wide-scale technological applications. ZrSiS is a newly discovered topological…
This is a review of theoretical results from the three-dimensional equations of anisotropic elasticity or linear piezoelectricity on waves and vibrations in quartz crystal plates. It covers both the classical results on acoustic wave…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
$\beta-Ga_2O_3$ is a promising material candidate for next-generation high power devices even as its low thermal conductivity ($\kappa$) limits utilization due to an inability to sufficiently dissipate heat. Despite its importance, a…
We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…
We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
As a generic example for crystals where the crystal-fluid interface tension depends on the orientation of the interface relative to the crystal lattice axes, the nearest neighbor Ising model on the simple cubic lattice is studied over a…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been profusely used for calculating thermodynamic and vibrational properties of semiconductors, as…
In this work, we have simulated the processes of broadening the first exciton band in optical absorption spectra (OA) for InP/ZnS ensembles of colloidal quantum dots (QDs). A phenomenological model has been proposed that takes into account…
We study charmonium correlators at finite temperature in quenched anisotropic lattice QCD. The smearing technique is applied to enhance the low energy part of the correlator. We use two analysis procedures: the maximum entropy method for…
All phonons in a single crystal of NaBr were measured by inelastic neutron scattering at temperatures of 10, 300 and 700 K. Even at 300 K the phonons, especially the longitudinal-optical (LO) phonons, showed large shifts in frequencies, and…
The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from first-principles calculations, a comprehensive tool and database…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
In the present paper we generalised a phenomenological model developed in \cite{gomo:2005} for the description of magnetostructural phase transitions and related peculiarities of elastic properties in solid oxygen under high pressure and/or…