High pressure polyhydrides of molybdenum: A first-principles study

Feng, X and Zhang, J and Liu, H and Iitaka, T and Yin, K and Wang, H (2016) High pressure polyhydrides of molybdenum: A first-principles study. Solid State Communications, 239 (C). pp. 14-19. ISSN 0038-1098 DOI https://doi.org/10.1016/j.ssc.2016.03.025

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We present results from first-principles calculations on molybdenum polyhydrides under pressure. In addition to the experimental ε-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 H2 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 H2 over the whole pressure range studied. Electronic structure calculations reveal that molybdenum polyhydrides are metallic under pressure.

Item Type: Article
Uncontrolled Keywords: NILAREP; IA74
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Solid State Communications
Volume: 239
Page Range: pp. 14-19
Identification Number: https://doi.org/10.1016/j.ssc.2016.03.025
Depositing User: Sarah Humbert
Date Deposited: 19 Mar 2018 12:04
Last Modified: 19 Mar 2018 12:04
URI: http://eprints.esc.cam.ac.uk/id/eprint/4086

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