Influence of 3d transition metals on the stability and elecronic structure of MgH2
The effect of minor addition of 3d transition metals on the formation enthalpy (ΔH) and electronic structure of MgH2 have been studied using first-principle calculations, and considering the phonon-calculated zero point energy. The results indicate that the partial substitution of Mg atoms by 3d tra...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Institute of Physics
2012
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/17985 |
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