Related papers: Shallow impurity band in ZrNiSn
Magnetic and electronic transport properties of Co$_2$MnZ (Z = Al, Ga, Ge, Si, Sn) Heusler alloys were experimentally investigated. Electrical resistivity, in the temperature range from 4.2 to 300 K, as well as field dependences of the Hall…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
We report the discovery of structural phase transitions and superconductivity in the full Heusler compounds $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf), by means of electrical transport, magnetic susceptibility, specific heat and x-ray diffraction…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
Recently, topological semimetals have emerged as strong candidates for solid state thermomagnetic refrigerators due to their enhanced Nernst effect. This enhancement arises from the combined contributions of the Berry curvature induced…
Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Beside this, they are tempting from a functional materials point of view:…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
An antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from a comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display…
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…
Thermoelectric (TE) conversion in conducting materials is of eminent importance for providing renewable energy and solid-state cooling. Although traditionally, the Seebeck effect plays a key role for the TE figure of merit zST, it…
We carried out a comprehensive study of the electronic, magnetic, and thermodynamic properties of Ni-doped ZrTe$_2$. High quality Ni$_{0.04}$ZrTe$_{1.89}$ single crystals show a possible coexistence of charge density waves (CDW,…
Thermoelectric materials can recover electrical energy from waste heat and vice versa, which are of great significance in green energy harvesting and solid state refrigerator. The thermoelectric figure of merit (zT) quantifies the energy…
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…
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…
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 theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…
We have synthesized ferromagnetic InMnP, a member of III-Mn-V ferromagnetic semiconductor family, by Mn ion implantation and pulsed laser annealing. Clear ferromagnetic hysteresis loops and a perpendicular magnetic anisotropy are observed…
Layered Zintl compounds exhibit significant tunability of thermoelectric (TE) parameters facilitated by their multiple elemental combinations and flexibility in stacking order within the layers. In this work, the effect of stacking order on…
Full Heusler alloys XInPd2 (X= Zr, Hf and Ti) have recently attracted significant attention owing to their symmetry-driven electronic structure and also due to the interplay between disorder and emergent ground states. Within this family,…