Related papers: Half-Heusler TiXSn (X=Pd, Pt and Ni): electronic, …
Thermoelectric figures of merit, ZT > 0.5, have been obtained in arc-melted TiNiSn-based ingots. This promising conversion efficiency is due to a low lattice thermal conductivity, which is attributed to excess nickel in the half-Heusler…
The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…
To understand the effect of isoelectronic substitution on thermoelectric properties of TiCoSb based half - Heusler (HH) alloys, we have systematically studied the transport properties with substitution of Zr at Ti and Bi at Sb sites. The…
Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are important thermoelectric materials for converting waste heat into electricity. Reduced electrical resistivity at the hot interface between the half-Heusler material and…
Fe$_{2}$VAl and Fe$_{2}$TiSn are full Heusler compounds with non-magnetic ground state. The two compouds are good thermoelectric materials. PBE and LDA(PW92) are the two most commonly used density functionals to study the Heusler compounds.…
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr…
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…
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,…
In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…
Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Ti\raisebox{-.2ex}{\scriptsize 2}FeSn full-Heusler compound. The ferromagnetic state is found to be energetically…
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…
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…
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…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
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…
While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations has received much less attention, due to the prohibitive…
Half-Heusler and Heusler compounds have been of great interest for several decades for thermoelectric, magnetic, half-metallic and many other interesting properties. Among these systems, Zr-Ni-Sn compounds are interesting thermoelectrics…
In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…
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…
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…