期刊
SOLID STATE COMMUNICATIONS
卷 239, 期 -, 页码 14-19出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2016.03.025
关键词
First-principles calculations; Molybdenum polyhydrides; High pressure; Phase transformation
资金
- Natural Science Foundation of China (NSFC) [11474128, 11274136]
- China 973 Program [2011CB808200]
- MEXT of Japan [20103001-20103005]
- RIKEN iTHES project
We present results from first-principles calculations on molybdenum polyhydrides under pressure. In addition to the experimental epsilon-phase of MoH, we find several novel structures of MoH2 and MoH3 at pressures below 100 GPa. A hexagonal structure of MoH2 becomes stable with respect to decomposition into MoH and H-2 above 9 GPa, and transforms into an orthorhombic structure at 24 GPa, which remains stable up to 100 GPa. MoH3 is unstable relative to decomposition into MoH and H-2 over the whole pressure range studied. Electronic structure calculations reveal that molybdenum polyhydrides are metallic under pressure. (C) 2016 Elsevier Ltd. All rights reserved.
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