Heusler alloys, discovered serendipitously at the beginning of the twentieth century, have
emerged in the twenty-first century as exciting materials for numerous remarkable functional …

As one large family of intermetallic compounds, Heusler compounds offer a wide playground
for novel materials design because of their wide range of compositions and tunable …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

The electronic transport behaviour of materials determines their suitability for technological
applications. We develop a computationally efficient method for calculating carrier scattering …

Discovery of thermoelectric materials has long been realized by the Edisonian trial and error
approach. However, recent progress in theoretical calculations, including the ability to …

In line for semiconducting electronic properties, we systematically scrutinize the likely to be
grown half-Heusler compounds XTaZ (X= Pd, Pt and Z= Al, Ga, In) for their stability and …

We introduce a simple but efficient electronic fitness function (EFF) that describes the
electronic aspect of the thermoelectric performance. This EFF finds materials that overcome …

Half-Heusler compounds with a valence electron count of 18, including ZrNiSn, ZrCoSb, and
NbFeSb, are good thermoelectric materials owing to favorable electronic structures …

In this paper, we have performed a comprehensive set of first-principles calculations to study
elastic, electronic, thermodynamic and thermoelectric properties of TaCoSn using density …

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 …