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We present the equation of state (pressure, trace anomaly, energy density and entropy density) of the SU(3) gauge theory from lattice field theory in an unprecedented precision and temperature range. We control both finite size and cut-off…
For $\beta$-$\mathrm{Ga_2O_3}$ only little information exist concerning the thermal properties, especially the thermal conductivity $\lambda$. Here, the thermal conductivity is measured by applying the electrical 3$\omega$-method on…
We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while the stable penta-germanene, belonging to the same group IV…
We calculate the lattice thermal conductivity ($\kappa$) for cubic (zinc-blende) and hexagonal (wurtzite) phases for 8 semiconductors using $\textit{ab initio}$ calculations and solving the Phonon Boltzmann Transport Equation, explaining…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
Different molecular dynamics methods like the direct method, the Green-Kubo (GK) method and homogeneous non-equilibrium molecular dynamics (HNEMD) method have been widely used to calculate lattice thermal conductivity ($\kappa_\ell$). While…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-learned potentials (MLPs) stand as a promising approach,…
High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…
PbTe, one of the most promising thermoelectric materials, has recently demonstrated thermoelectric figure of merit ($ZT$) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice…
Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
The thermodynamics of a charge-asymmetric lattice gas of positive ions carrying charge $q$ and negative ions with charge $-zq$ is investigated using Debye-H\"uckel theory. Explicit analytic and numerical calculations, which take into…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
Due to potential applications in nano- and opto-electronics, two-dimensional (2D) materials have attracted tremendous interest. Their thermal transport properties are closely related to the performance of 2D materials-based devices. Here,…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…
Thermal conductivity $\kappa_{xx}(T)$ under a field is investigated in $d_{x^2-y^2}$-wave superconductors and isotropic s-wave superconductors by the linear response theory, using a microscopic wave function of the vortex lattice states. To…
Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity $\kappa\sub{L}$ through large compositional disorder. However, here we show that for a given mechanism, such as mass…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
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…