相关论文: Band structure and transport studies of half Heusl…

Half Heusler (HH) thermoelectric alloys provide a wide platform to choose materials with non-toxic and earth abundant elements. This article presents an ab-initio theoretical evaluation of electrical and thermal transport 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,…

We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the…

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…

The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory…

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…

In the last few decades, the study of topological materials has been carried out on an extensive scale. Half-Heusler alloys are well known for their topological behaviours. In this work, we present a detailed study of topological properties…

In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…

We present theoretical and experimental results exploring a half-Heusler compound TmPdSb with unusual band order and metallic surface states. Typically, the half-Heusler systems exhibit topological features in a semimetallic state, and…

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}…

Half-Heusler phases are among the most extensively studied thermoelectic materials. Bipolar thermal conductivity analysis performed for their sub-group based on rare-earth (R) metals, RNiSb, indicated on high mobility ratio in favor of…

Thermoelectricity in principle provides a pathway to put waste heat to good use. Motivated by this we investigate thermal and electrical transport properties of two new Fe-based Heusler alloys, FeTaSb and FeMnTiSb, by a first principles…

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…

RPdBi (R = Er, Ho, Gd, Dy, Y, Nd) compounds were studied by means of x-ray diffraction, magnetic susceptibility, electrical resistivity, magnetoresistivity, thermoelectric power and Hall effect measurements, performed in the temperature…

The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…

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,…

Based on our experimental and theoretical studies, we report the identification of the quaternary Heusler alloy, CoRuVSi as a new member of the recently discovered spin semimetals class. Spin polarised semimetals possess a unique band…

Thermoelectrics are promising to address energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor.…

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…

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…