Related papers: LaPtSb: a half-Heusler compound with high thermoel…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
It has been demonstrated that InSb nanoinclusions, which are formed in situ, can simultaneously improve all three individual thermoelectric properties of the n-type half Heusler compound (Ti,Zr,Hf)(Co,Ni)Sb [Xie et al., Acta Mater. 58, 4795…
Ternary half Heusler alloys are under intense investigations recently towards achieving high thermoelectric figure-of-merit (ZT). Of particular interest is the ZrNiPb based half Heusler (HH) alloy where an optimal value of ZT = 0.7 at 773 K…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
In search of new prospects for thermoelectric materials, using ab-initio calculations and semi-classical Boltzmann theory, we have systematically investigated the electronic structure and transport properties of 18-valence electron count…
The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of…
The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of…
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,…
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…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
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…
Half-Heusler (HH) phases have garnered much attention as thermally stable and non-toxic thermoelectric materials for power conversion. The most studied alloys to date utilize Hf, Zr, and Ti as the base components. These alloys can achieve a…
The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and…