Related papers: Thermal conductivity in intermetallic clathrates: …
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
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.…
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
This paper consists of two parts. The first part proposes a new methodological framework within which the heat conductivity in 1D lattices can be studied. The total process of heat conductivity is decomposed into two contributions where the…
The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…
In the filled Ga/Ge clathrate, Eu and Sr are off-center in site 2 but Ba is on-center. All three filler atoms (Ba,Eu,Sr) have low temperature Einstein modes; yet only for the Eu and Sr systems is there a large dip in the thermal…
Beta-Ga2O3 has emerged as a promising candidate for electronic device applications because of its ultra-wide bandgap, high breakdown electric field, and large-area affordable substrates grown from the melt. However, its thermal conductivity…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
The structural and electronic properties of the clathrate compounds Ba$_{8}$Al$_{x}$Si$_{46-x}$ and Sr$_{8}$Al$_{x}$Si$_{46-x}$ are studied from first principles, considering an Al content $x$ between 6 and 16. Due to the large number of…
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…
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…
Layered conductive metal-organic frameworks (LCMOFs) show great promise in energy and electronics due to their high electrical conductivity and tunable pore structures. They are considered ideal "phonon-glass, electron-crystal" materials.…
The Wiedemann-Franz (WF) law, relating the electronic thermal conductivity ($\kappa_{\rm e}$) to the electrical conductivity, is vital in numerous applications such as in the design of thermoelectric materials and in the experimental…
In the design of materials with low lattice thermal conductivity, compounds with high density, low speed of sound, and complexity at either the atomic, nano- or microstructural level are preferred. The layered compound Mg$_3$Sb$_2$ defies…
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…
We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann…
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…
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…
The electrical resistivity, thermoelectric power and electronic thermal conductivity of simple (isotropic) metals are studied in a uniform way. Starting from results of a variational solution of the Boltzmann equation, a generalized…