Related papers: Electronic thermal conductivity as derived by dens…
Numerical calculations of lattice thermal conductivity are reported for the binary alloys NiPd and NiPt. The present work is a continuation of an earlier paper by us [PRB, 72, 214207 (2005)]which had developed a theoretical framework for…
Half Heusler (HH) alloys with 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics. Understanding the novel transport properties exhibited by these systems with semiconducting…
Lattice thermal conductivities of two SiO$_2$ polymorphs, i.e., $\alpha$-quartz (low) and $\alpha$-cristobalite (low), were studied using first-principles anharmonic phonon calculation and linearized phonon Boltzmann transport equation.…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this…
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…
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…
Using first-principles density functional perturbation theory based calculations of length-dependent lattice thermal conductivity (\k{appa} L ) and using our previously calculated results (Phys Rev B 95 085435 (2017)) of electrical…
We study numerically the thermal conductivity coefficient $\kappa$ as a function of system length $L$ for several different quasi one dimensional models: classical gases of hard spheres with both longitudinal and transverse degrees of…
The ability to transport energy is a fundamental property of the two-dimensional Dirac fermions in graphene. Electronic thermal transport in this system is relatively unexplored and is expected to show unique fundamental properties and to…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
The thermal conductivity, $\kappa$, of a homogeneous chain of generically-ranged interacting planar rotors, more precisely the inertial $\alpha-XY$ model, is numerically studied with the coupling constant decaying as $r^{-\alpha}$. The…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
The Seebeck coefficient, which is proportional to a ratio of the thermoelectric conductivity to electrical conductivity has been examined for Dirac electrons in the organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ [BEDT-TTF denotes a molecule…
Half-Heusler compounds usually exhibit relatively higher lattice thermal conductivity that is undesirable for thermoelectric applications. Here we demonstrate by first-principles calculations and Boltzmann transport theory that the BiBaK…
The thermopower $\alpha$ (also known as the Seebeck coefficient) is one of the most fundamental material characteristics for understanding charge carrier transport in thermoelectric materials. Here, we revisit the Pisarenko formula for the…
Based on first-principles calculations and full iterative solution of the linearized Boltzmann-Peierls transport equation for phonons within three-phonon scattering framework, we characterize the lattice thermal conductivities $\kappa$ of…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
A half-Heusler material FeNb$_{0.8}$Ti$_{0.2}$Sb has been identified as a promising thermoelectric material due to its excellent thermoelectric performance at high temperatures. The origins of the efficient thermoelectric performance are…
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…