Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

الملخص EN

We present a review on the research developments on the theoretical electronic properties of theantiperovskite materials.

The antiperovskite materials have perovskite type structure with thepositions of cations and anions interchanged.

The electronic structures are used to explaindifferent physical properties of materials; therefore it is crucial to understand band structures anddensities of states of materials for their effective use in technology.

The theoretical results of theelectronic structure of antiperovskites were discussed and compared with the availableexperimental results to measure the accuracy of the research done so far on these materials.

Theimportant physical properties of these compounds like magnetic properties and superconductivityare also highlighted.

Nevertheless the thermoelectric properties of these materials are still unexploredexcept for a few reports which suggest that antiperovskite materials may be potential candidates forthermoelectric generators.