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Nanostructured composites and nanowire arrays of traditional thermoelectrics like Bi, Bi(1-x)Sb(x) and Bi(2)Te(3) have metallic Rashba surface spin-orbit bands featuring high mobilities rivaling that of the bulk for which topological…
The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…
The development of industrial growth raises global energy demand. Novel materials with promising unorthodox features satiate and demand for sustainable, non-toxic, and cost-effective energy. A first-principles investigation were carried out…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
As a result of suppressed phonon conduction, large improvements of the thermoelectric figure of merit, ZT, have been recently reported for nanostructures compared to the raw materials' ZT values. It has also been suggested that low…
We study the structural and electronic properties of various hafnium sub-oxides HfzO from z = 9 to z = 0.5, by ab initio simulation using Density Functional Theory. The stability of these sub-oxides is studied against monoclinic HfO2. The…
DIII-D discharges that transition to H-mode solely with off-axis electron cyclotron heating (ECH) often exhibit strong off-axis peaking of electron temperature profiles at the heating location. Electron heat transport properties near these…
There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic…
Recently, interface has been employed to enhance superconductivity in the single-layer FeSe films grown on SrTiO3(001)(STO) with a possible Tc of ~ 80 K, which is nearly ten times of the Tc of bulk FeSe and is above the Tc record of 56 K…
High carrier mobilities play a fundamental role for high-frequency electronics, integrated optoelectronics as well as for sensor and spintronic applications, where device performance is directly linked to the magnitude of the carrier…
The amount of heat transport from the core, which constrains the dynamics and thermal evolution of the region, depends on the transport properties of iron. Ohta et al.(2016) and Konopkova et al.(2016) measured electrical resistivity and…
The layered chalcogenide Ta2NiSe5 has recently attracted much interest as a strong candidate for the long sought excitonic insulator (EI). Since the physical properties of an EI are expected to depend sensitively on the external pressure,…
An optical phonon limited velocity model has been employed to investigate high-field transport in a selection of layered 2D materials for both, low-power logic switches with scaled supply voltages, and high-power, high-frequency…
We report a theoretical equation of state (EOS) table for boron across a wide range of temperatures (5.1$\times$10$^4$-5.2$\times$10$^8$ K) and densities (0.25-49 g/cm$^3$), and experimental shock Hugoniot data at unprecedented high…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
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…
Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…
Silicon Carbide (SiC) is a wide bandgap semiconductor material recently being used in replacement of traditional semiconductors for high-voltage power device applications. Radiation environments induce defects through displacement damage in…
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…
Polymer composites with thermally conductive nanoscale filler particles, such as graphene and hexagonal boron nitride (h-BN), are promising for certain heat transfer applications. While graphene-polymer composites have been extensively…