Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory
We present a review on the research developments on the theoretical electronic properties of the antiperovskite materials. The antiperovskite materials have perovskite type structure with the positions of cations and anions interchanged. The electronic structures are used to explain different physic...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2015-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2015/495131 |
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| Summary: | We present a review on the research developments on the theoretical electronic properties of the
antiperovskite materials. The antiperovskite materials have perovskite type structure with the
positions of cations and anions interchanged. The electronic structures are used to explain
different physical properties of materials; therefore it is crucial to understand band structures and
densities of states of materials for their effective use in technology. The theoretical results of the
electronic structure of antiperovskites were discussed and compared with the available
experimental results to measure the accuracy of the research done so far on these materials. The
important physical properties of these compounds like magnetic properties and superconductivity
are also highlighted. Nevertheless the thermoelectric properties of these materials are still unexplored
except for a few reports which suggest that antiperovskite materials may be potential candidates for
thermoelectric generators. |
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| ISSN: | 2090-9063 2090-9071 |