Related papers: Lattice Thermal Conductivity from First Principles…
We demonstrate that a high-dimensional neural network potential (HDNNP) can predict the lattice thermal conductivity of semiconducting materials with an accuracy comparable to that of density functional theory (DFT) calculation. After a…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
We present the results of a microscopic calculation of the longitudinal thermal conductivity, $\kappa$, of a d-wave superconductor in the mixed state. Our results show an increase in the thermal conductivity with the applied field at low…
The cross-plane thermal conductivity of a type II InAs/GaSb superlattice (T2SL) is measured from 13 K to 300 K using the 3{\omega} method. Thermal conductivity is reduced by up to 2 orders of magnitude relative to the GaSb bulk substrate.…
We use low energy optical spectroscopy and first principles LDA+DMFT calculations to test the hypothesis that the anomalous transport properties of strongly correlated metals originate in the strong temperature dependence of their…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The lattice thermal conductivity of silicon clathrate framework Si$_{23}$ and two Zintl clathrates, [Si$_{19}$P$_{4}$]Cl$_{4}$ and Na$_{4}$[Al$_{4}$Si$_{19}$], is investigated by using an iterative solution of the linearized Boltzmann…
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…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
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…
Transport properties provide important information about the mobility, elastic and inelastic of scattering of excitations in solids. Heat transport is well understood for phonons and electrons, but little is known about heat transport by…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Starting from an {\it ab initio}-derived two-site dimer Hubbard hamiltonian on a triangular lattice, we calculate the superconducting gap functions and critical temperatures for representative $\kappa$-(BEDT-TTF)$_2$X superconductors by…
The thermal conductivity \kappa is measured in a series of La_{2-x}Sr_{x}CuO_{4} (x = 0 - 0.22) single crystals down to 90 mK to elucidate the evolution of the residual electronic thermal conductivity \kappa_{res}, which probes the extended…
Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for…
The method consists in the monitoring of the temperature variation of a superconductor tape subjected to a trapezoidal current pulse. Simulations of the experiment were performed using the lumped capacitance model and also the finite…
The SLUSCHI (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) automated package, with interface to the first-principles code VASP (Vienna Ab initio Simulation Package), was developed by us for efficiently determining…
The magneto-thermal conductivity kappa is calculated for the vortex state of UPd_2Al_3 by assuming horizontal gap nodes. The Green's function method we employed takes into account the effects of supercurrent flow and Andreev scattering on…
In this study we used nonequilibrium simulation method to investigate the temperature dependent divergence of thermal conductivity in one dimensional momentum conserving system with asymmetric double well nearest-neighbor interaction…
We investigate the microscopic mechanism of ultralow lattice thermal conductivity ($\kappa_l$) of TlInTe$_2$ and its weak temperature dependence using a unified theory of lattice heat transport that considers contributions arising from the…