| GEOPHYSICS, ASTRONOMY, AND ASTROPHYSICS |
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Electrical Properties of Hydrous Forsterite Derived from First-Principles Calculations |
| WANG Duo-Jun1**, LIU Zai-Yang1, YI Li2, SHI Bao-Ping1
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1Key Laboratory of Computational Geodynamics, Graduate University, Chinese Academy of Sciences, Beijing 100049
2Institute of Earthquake Science, China Earthquake Administration, Beijing 100039
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| Cite this article: |
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WANG Duo-Jun, LIU Zai-Yang, YI Li et al 2011 Chin. Phys. Lett. 28 059101 |
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Abstract We investigate electrical properties of anhydrous and hydrous forsterite crystal with 3.2 wt% water by using first-principles calculations. The calculation results indicate that the pressure weakly affects the electrical properties of anhydrous forsterite. Two types of defect configurations involving the two hydrogen atoms in different positions are considered. Type 1 involves the entrapment of two hydrogen atoms in a Mg vacancy, which demonstrates little effect on the electronic density of states (DoS) of the forsterite crystal. Type 2 corresponds to the replacement of one hydrogen atom into the Mg vacancy with the other one located in different orientations (free proton model). It is this configuration that can significantly change the DoS of the forsterite crystal. The gap energy of the free proton model derived at different orientations is in the range of 0.693–1.007 eV.
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| Keywords:
91.60.Gf
91.60.Pn
91.60.Ed
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Received: 06 December 2010
Published: 26 April 2011
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| PACS: |
91.60.Gf
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(High-pressure behavior)
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91.60.Pn
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(Magnetic and electrical properties)
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91.60.Ed
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(Crystal structure and defects, microstructure)
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