Related papers: High-throughput computational screening of Heusler…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…
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…
We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their…
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 present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY$_p$Y$^\prime_{1-p}$S (Y, Y$^\prime$ = V, Cr, Mn, Fe, Co, Ni and $\mathit{p}$ = 0, 0.25, 0.5, 0.75, 1). Starting with 243…
Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be…
Due to their versatile composition and customizable properties, A$_2$BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of…
Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…
Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally…
First-principles calculations are used in order to investigate phonon anomalies in non-magnetic and magnetic Heusler alloys. Phonon dispersions for several systems in their cubic L2$\mathrm{_1}$ structure were obtained along the [110]…
Heusler alloys were discovered in 1903, and materials with half-metallic characteristics have drawn more attention from researchers since the advances in semiconductor industry. Heusler alloys have found application as spin-filters, tunnel…
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…
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 survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states…
Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications. The thermodynamical,…
The lattice thermal conductivity ({\kappa}{\omega}) is a key property for many potential applications of compounds. Discovery of materials with very low or high {\kappa}{\omega} remains an experimental challenge due to high costs and…
The identification of materials supporting complex, tunable magnetic order at ambient temperatures is foundational to the development of new magnetic device architectures. We report the design of Mn2XY tetragonal inverse Heusler alloys that…
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}…