Related papers: First-principles study of UO$_2$ lattice thermal-c…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…
Non-equilibrium transport and phonon branch-resolved size effects in single-layer graphene materials are studied under a multi-temperature kinetic model, which is developed for capturing the branch-dependent electron-phonon coupling.…
Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the lattice dynamics and thermodynamic properties…
Boltzmann transport theory, the standard framework for predicting thermal conductivity, assumes that every vibrational mode eventually scatters, acquiring a finite lifetime that yields a convergent, length-independent thermal conductivity:…
UO$_{2}$ and UO$_{2.07}$ were characterized from 25-1000$\,^{\circ}\mathrm{C}$ using neutron total scattering in order to evaluate effects of temperature and phase boundaries on local and average structures. Analyses of unit cell parameters…
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…
Motivated by the recently observed failure of the kinetic theory for the bulk viscosity, we in turn revisit the shear viscosity and the thermal conductivity of two-component fermions with a zero-range interaction both in two and three…
Fundamentally understanding lattice dynamics and thermal transport behavior in liquid-like, partially occupied compounds remains a long-standing challenge in condensed matter physics. Here, we investigate the microscopic mechanisms…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
In this work, we systematically investigate the lattice thermal conductivity ($\kappa_L$) of LaMoN$_3$ in the $C$2/$c$ and $R$3$c$ phases using first-principles calculations combined with the Boltzmann transport equation. In the $C$2/$c$…
In this Letter, we present investigations of thermal transport in (LaMnO$_3$)$_n$/(SrMnO$_3$)$_n$ superlattices (SLs) with SL periods $\Lambda=2n$ between $2$ and $12$ unit cells. The analysis of the experimental data clearly reveals a…
We calculate the temperature dependence of the transport properties of heavy-fermion systems such as resistivity, optical conductivity, thermoelectric power, the electronic part of the thermal conductivity, and the "figure of merit." 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…
The orthorhombic uranium dichalcogenide UTe$_2$ displays superconductivity below 1.7 K, with the anomalous feature of retaining 50$\%$ of normal state (ungapped) carriers, according to heat capacity data from two groups. Incoherent…
Bulk rutile RuO$_2$ has long been considered a Pauli paramagnet. Here we report that RuO$_2$ exhibits a hitherto undetected lattice distortion below approximately 900 K. The distortion is accompanied by antiferromagnetic order up to at…
We present a combined density-functional-perturbation-theory and inelastic neutron scattering study of the lattice dynamical properties of YNi2B2C. In general, very good agreement was found between theory and experiment for both phonon…
Developing simplified, but accurate, theoretical approaches to treat heat transport on all length and time scales is needed to further enable scientific insight and technology innovation. Using a simplified form of the Boltzmann transport…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…