相关论文: High Throughput combinatorial method for fast and …
Hydrodynamic heat flow, where out-of-equilibrium phonons collectively drift in response to an applied temperature differential, has attracted renewed interest following its experimental observation in graphite at temperatures as high as 300…
Decoupling charge and heat transport is essential for optimizing thermoelectric materials. Strategies to inhibit lattice-driven heat transport, however, also compromise carrier mobility, limiting the performance of most thermoelectrics,…
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within…
Thermal conductivity is a fundamental material property but challenging to predict, with less than 5% out of about $10^5$ synthesized inorganic materials being documented. In this work, we extract the structural chemistry that governs…
Measuring the thermal conductivity ($\kappa$) of water at extreme conditions is a challenging task and few experimental data are available. We predict $\kappa$ for temperatures and pressures relevant to the conditions of the Earth mantle,…
Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously…
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
The precise knowledge of the temperature of an ultracold lattice gas simulating a strongly correlated system is a question of both, fundamental and technological importance. Here, we address such question by combining tools from quantum…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
The amorphous solids can be theoretically modeled by anharmonic disordered lattices. However, most of theoretical studies on thermal conductivity in anharmonic disordered lattices only focus on the potentials of hard-type (HT)…
Excitations and scatterings among the quantized lattice vibrations, i.e., phonons, govern the lattice thermal conductivity ($\kappa_l$) in crystalline solids. Therefore, effective modulation of $\kappa_l$ can be achieved through selective…
The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient thermoelectric energy conversion. By exploiting an empirical…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
We report the calculation results of specific heat ($c_v$), and thermal conductivity ($\kappa$) by using Einstein, and Debye models about rock salt (NaCl), oxides: Na$_x$CoO$_2$, SrTiO$_3$, and LiNbO$_3$. In calculation, the longitudinal…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…