Structural and electronic properties of MgH2 for hydrogen storage materials
In this study, the behavior of MgH2 under high pressure effect was investigated using ab-initio technique up to 40 GPa. During the simulations conducted with the Siesta program, a high pressure phase of MgH2 was found at 16 GPa. This phase was identified as Pnnm. Total energy and enthalpy calculatio...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Gazi University
2018-06-01
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| Series: | Gazi Üniversitesi Fen Bilimleri Dergisi |
| Subjects: | |
| Online Access: | http://dergipark.org.tr/download/article-file/476009 |