Meenakshi, S. ; Godwal, B. K. ; Rao, R. S. ; Vijayakumar, V. (1994) Tetragonal distortion and structural stability of indium at high pressures Physical Review B, 50 (10). pp. 6569-6572. ISSN 0163-1829
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Official URL: http://prb.aps.org/abstract/PRB/v50/i10/p6569_1
Related URL: http://dx.doi.org/10.1103/PhysRevB.50.6569
Abstract
A first-principles computation of tetragonal distortion, structural stability, and equation of state has been carried out for indium, using the linear muffin-tin orbital electron-band-theory technique. Results on the variation of tetragonal distortion (c/a) with compression show a broad maximum around V/V0≅ 0.8 (19 GPa) in agreement with experimental data. We do not find 5s5p-to-5d electron transfer as speculated to be the cause of the maximum in c/a. However, our results reveal that the core overlap resulting from broadening of the 4d states is the probable reason for the turnover in the c/a ratio. Within the atomic-sphere approximation we find the face-centered orthorhombic phase to be marginally stable beyond 56 GPa in accord with the experiments of Takemura et al.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Physical Society. |
ID Code: | 11669 |
Deposited On: | 13 Nov 2010 14:05 |
Last Modified: | 02 Jun 2011 09:37 |
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