Related papers: Lattice Thermal Conductivity from First Principles…
Designing materials with targeted lattice thermal conductivity (LTC) demands electronic-level insight into chemical bonding. We introduce two bonding descriptors, namely normalized negative integrated crystal orbital Hamilton populations…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we systematically investigate the lattice thermal conductivity…
Reduction of lattice thermal conductivity ($\kappa_L$) is one of the most effective ways of improving thermoelectric properties. However extraction of $\kappa_L$ from the total measured thermal conductivity can be misleading if Lorenz ($L$)…
Diminution of the thermal conductivity is a crucial aspect in thermoelectric research. We report a systematic and significant reduction of the cross-plane thermal conductivity in a model system consisting of DC sputtered TiNiSn and HfNiSn…
Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…
We study the electronic thermal conductivity $\kappa_\textrm{el}$ and the thermal diffusion constant $D_\textrm{Q,el}$ in the square lattice Hubbard model using the finite-temperature Lanczos method. We exploit the Nernst-Einstein relation…
In this work, we report the fabrication of experimental setup for high temperature thermal conductivity ($\kappa$) measurement. It can characterize samples with various dimensions and shapes. Steady state based axial heat flow technique is…
The thermal conductivity $\kappa$ of a material is an important parameter in many different applications. Optimization strategies of $\kappa$ often require insight into the dominant phonon scattering processes of the material under study.…
We calculate the lattice-driven in-plane $(\kappa_{\parallel})$ and out-of-plane $(\kappa_{\perp})$ thermal conductivities of Bi$_2$Se$_3$ bulk, and of films of different thicknesses, using the Boltzmann equation with phonon scattering…
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…
We present experimental results for the thermal conductivity $\kappa$ of the pseudo 2-leg ladder material $\rm CaCu_2O_3$. The strong buckling of the ladder rungs renders this material a good approximation to a $S=1/2$ Heisenberg-chain.…
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…
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…
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…
Transient processes generally constitute part of energy-system cycles. If skillfully manipulated, they actually are capable of assisting systems to behave beneficially to suit designers' needs. In the present study, behaviors related to…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…