Electronic structure of the new manganese ternary hydride Mg3MnH7 |
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| Affiliation: | 1. Donostia International Physics Center (DIPC), San Sebastián/Donostia, Basque Country 20018, Spain;2. Dipartimento di Scienza dei Materiali, Universitá di Milano-Bicocca, Milano 20125, Italy;3. Departamento de Física de Materiales UPV/EHU, Centro de Física de Materiales CFM - MPC and Centro Mixto CSIC-UPV/EHU, San Sebastián/Donostia, Basque Country 20018, Spain;4. Karlsruher Institut für Technologie, Institut für Festkörperphysik, P.O. Box 3640, Karlsruhe 76021, Germany;5. Max-Planck-Institut für Dynamik und Selbstorganisation, Am Fassberg 17, Göttingen 37077, Germany |
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| Abstract: | We have investigated the electronic structure of the new manganese hydride Mg3MnH7 by calculating ab initio the energy bands, density of states and the partial wave analysis of the density of states at each atomic site. We found that this hydride is an insulator with a large indirect energy gap of 2.56 eV. Partial wave analysis of the density of states shows that the electronic properties of this compound are strongly dominated by the bonding features of the MnH6 and Mg2H units. |
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