Related papers: LaPtSb: a half-Heusler compound with high thermoel…

The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…

Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated…

Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in…

The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…

In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…

We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…

Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate…

Heusler compounds with six valence electrons per atom have attracted interest as thermoelectric materials owing to their semimetallic and semiconducting properties. Here, we theoretically and experimentally investigate electronic transport…

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…

A half-Heusler material FeNb$_{0.8}$Ti$_{0.2}$Sb has been identified as a promising thermoelectric material due to its excellent thermoelectric performance at high temperatures. The origins of the efficient thermoelectric performance are…

Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting…

Since their discovery around a century ago, the structure and chemistry of the multi-functional half-Heusler semiconductors have been studied extensively as three component systems. The elemental groups constituting these ternary compounds…

Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability -- key aspects for practical device integration. While…

The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…

The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…

Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…

The half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. This is because it has various electronic structures, such as semi-metals,…

Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…

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…

In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…