相关论文: Long-term stability of phase-separated Half-Heusle…
In this work we calculate the thermoelectric figure of merit of XHfPb (X= Ni, Pd, and Pt) by computing the both the power factor and the lattice thermal conductivity by first principles. We make reasonable approximations: we use the…
At present, metal hydrides are considered highly promising materials for phonon-mediated superconductors, that exhibit high values of the critical temperature. In the present study, the superconducting properties of the compressed selenium…
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,…
In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…
Superconductivity, at 2-3 K, was observed in a novel phase of the ternary Li-Rh-B system. The structural phase exhibits a large noncentrosymmetric cubic unit cell with the a-parameter being within 1.208 \leq a \leq 1.215 nm. This phase is…
We present a theoretical study of electronic and thermal transport in polycrystalline heterostructures combining graphene (G) and hexagonal boron nitride (hBN) grains of varying size and distribution. By increasing the hBN grain density…
The average and local structures of the (PbTe)1-x(PbS)x system of thermoelectric materials has been studied using the Rietveld and atomic pair distribution function (PDF) methods. Samples with 0:25 < x are macroscopically phase separated.…
The Hall and Seebeck coefficients, electrical resistivity and thermal conductivity of polycrystalline NiSi3P4 were characterized from 2 to 775K. Undoped NiSi3P4 behaves like a narrow gap semiconductor, with activated electrical resistivity…
ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…
The prediction of superconductivity above 200 K in CaH$_6$ revolutionized research on hydrogen-rich superconductors, and subsequent experiments have verified this prediction, while unidentified peaks in XRD and the decrease in…
In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…
Using first-principles calculations within density functional theory, we explore the feasibility of converting ternary half-Heusler compounds into a new class of three-dimensional topological insulators (3DTI). We demonstrate that the…
The mixed ionic-electronic conductor $\beta$-Zn$_4$Sb$_3$ is a cheap and high performing thermoelectric material, but under operating conditions with a temperature gradient and a running current, the material decomposes as Zn readily…
Enhancing band convergence is an effective way to optimize the thermoelectric (TE) properties of materials. However, the temperature-induced band renormalization is commonly ignored. By employing the recently-developed electron-phonon…
We obtained the analytical expression for the effective thermoelectric properties and dimensionless figure of merit of a composite with interfacial electrical and thermal resistances using a micromechanics-based homogenisation. For the…
Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…
The ternary semiconductors NiZrSn and CoZrBi with C1_b crystal structure are introduced by calculating their basic structural, electronic and phononic properties using density functional theory. Both the gradient-corrected PBE functional…
We report the thermoelectric (TE) properties of Na$_{0.74}$Co$_{0.95}$Nb$_{0.05}$O$_{2}$ in the temperature range $300-1200$ K, as a potential candidate for p-type thermoelectric material. The experimental values of Seebeck coefficient (S)…