For example, some time ago we have discovered that doped Ce3Cu3Sb4 have very good thermoelectric properties at moderate temperatures near the boiling point of water, it also does not contain toxic or expensive elements, in contrast to currently used materials like Bi2Te3. Despite lower thermolectric figure of merit, these materials can be very interesting for a direct recovery of waste heat and powering small electric devices. We also investigated a prospective Fe2P class based materials for magnetocaloric applications. Heusler alloys, also often exhibit good magnetocaloric or thermoelectric properties.
Heusler alloys, often exhibit half-metallic behaviour (band gap in one spin channel, and metallic character in the other), which is very interesting due to spintronic applications (it gives the possibility to construct for example better magnetic field sensors or computer memories). Even better, for such purposes would work a new class of materials - Spin Gapless Semiconductors (SGS) , where valence and conduction band touches just in one point in reciprocal space in one spin channel, whereas the other spin channel has metallic like character. Recently, we published papers about possible SGS properties of some Heusler alloys: Ti2MnGa and Ti2FeGa. We also found, that common anti-cancer drug cisplatin have very interesting conventional semiconducting properties. Some years ago I also explained metal-Kondo Insulator transition caused by chemical substitution in CeRhSb and YbB12 on the basis of Density Functional Theory (DFT) calculations.
Such calculations are used to predict the physical properties of materials, knowing only their composition and crystal structure. I am mostly interested in periodic systems. Properties, such as whether particular material is a metal, semiconductor or an insulator, the type of magnetic ordering, optic, various spectroscopic, elastic and mechanical properties can be determined among others. Most of the papers i published, contain results of such simulations.