Related papers: Mapping the Configuration Space of Half-Heusler Co…
Half-Heusler phases have gained recently much interest as thermoelectric materials. Screening of possible systems was performed by ab-initio simulation using VASP-software. The energy-versus-Volume (E(V)) curves were calculated and…
Heusler alloys, renowned for their multifunctionality and capacity for vast elemental customization, are primarily classified into half-Heusler (XYZ) and full-Heusler (X2YZ) structural types. Typically, the 18-electron half-Heusler and the…
Double half-heusler alloys are the new class of compounds which can be seen as transmuted version of two single half-heusler with higher flexibility of tuning their properties. Here, we report a detailed study of thermoelectric (TE)…
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…
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…
Thermoelectric properties of Half Heusler alloys are predicted by adopting an ensemble modelling approach, specifically the stacking model integrated using Random Forest and XGBoost scheme. Leveraging a diverse dataset encompassing thermal…
One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of…
Half-metallicity (HM) offers great potential for engineering spintronic applications, yet only few magnetic materials present metallicity in just one spin channel. In addition, most HM systems become magnetically disordered at temperatures…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
Chemists and material scientists have often focused on the properties of previously reported compounds, leaving out numerous unreported but chemically plausible compounds that could have interesting properties. For example, the 18-valence…
The discovery of topological insulators (TIs), materials with bulk band gaps and protected cross-gap surface states, in compounds such as Bi2Se3 has generated much interest in identifying topological surface states (TSSs) in other classes…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
Half-Heusler (HH) compounds have shown high Figure of merits up to 1.5. The key to these high thermoelectric efficiencies is an intrinsic phase separation, which occurs in multicomponent Half-Heusler compounds and leads to an significantly…
We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, P, As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with…
Half-Heusler (HH) phases (space group F43m, Clb) are increasingly gaining attention as promising thermoelectric materials in view of their thermal stability, scalability, and environmental benignity as well as efficient power output. Until…
Metallic conductors that are optically transparent represent a rare breed of generally contraindicated physical properties that are nevertheless critically needed for application where both functionalities are crucial. Such rare materials…
First-principles calculations of the electronic structure, magnetism and structural stability of inverse-Heusler compounds with the chemical formula \textit{X$_2$YZ} are presented and discussed with a goal of identifying compounds of…
Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity…
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…
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no…