Electrical Properties of Hydrous Forsterite Derived from First-Principles Calculations
WANG Duo-Jun1**, LIU Zai-Yang1, YI Li2, SHI Bao-Ping1
1Key Laboratory of Computational Geodynamics, Graduate University, Chinese Academy of Sciences, Beijing 100049 2Institute of Earthquake Science, China Earthquake Administration, Beijing 100039
Electrical Properties of Hydrous Forsterite Derived from First-Principles Calculations
WANG Duo-Jun1**, LIU Zai-Yang1, YI Li2, SHI Bao-Ping1
1Key Laboratory of Computational Geodynamics, Graduate University, Chinese Academy of Sciences, Beijing 100049 2Institute of Earthquake Science, China Earthquake Administration, Beijing 100039
摘要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.
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.
WANG Duo-Jun**;LIU Zai-Yang;YI Li;SHI Bao-Ping
. Electrical Properties of Hydrous Forsterite Derived from First-Principles Calculations[J]. 中国物理快报, 2011, 28(5): 59101-059101.
WANG Duo-Jun**, LIU Zai-Yang, YI Li, SHI Bao-Ping
. Electrical Properties of Hydrous Forsterite Derived from First-Principles Calculations. Chin. Phys. Lett., 2011, 28(5): 59101-059101.
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