Chatterjee, Swastika ; Sengupta, Surajit ; Saha-Dasgupta, Tanusri ; Chatterjee, Koustav ; Mandal, Nibir (2009) Site preference of Fe atoms in FeMgSiO4 and FeMg(SiO3)2 studied by density functional calculations Physical Review B, 79 (11). 115103_1-115103_8. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v79/i11/e115103
Related URL: http://dx.doi.org/10.1103/PhysRevB.79.115103
Abstract
Using first-principles density functional calculation we investigate site preference of Fe in FeMgSiO4 olivine and FeMg(SiO3)2 pyroxene, which are the major constituents of the earth's upper mantle. A combination of state-of-the-art methods has been used for this purpose. The strong correlation effect at Fe site has been taken care of by means of local-density approximation+U calculations, and the crystal structures have been optimized by means of total-energy calculations. Our T=0 K study in the total-energy-minimized structures indicate a strong preference for Fe to occupy M2 site in case of pyroxene and a preference for Fe to occupy M1 site in case of olivine. We provide the microscopic understanding of our finding in terms of density of states and charge densities.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 22057 |
| Deposited On: | 23 Nov 2010 08:35 |
| Last Modified: | 15 Jul 2012 14:42 |
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