Modak, P. ; Rao, R. S. ; Godwal, B. K. (2002) On the high pressure axial ratio anomaly in zinc and the roles of temperature and different electronic topological transitions Journal of Physics: Condensed Matter, 14 (44). pp. 10927-10930. ISSN 0953-8984
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Official URL: http://iopscience.iop.org/0953-8984/14/44/403
Related URL: http://dx.doi.org/10.1088/0953-8984/14/44/403
Abstract
We report electronic structure calculations on zinc at various compressions. Our calculations show that an electronic topological transition (ETT) associated with the anomaly in the axial ratio (c/a) at high pressures is sensitive to k sampling used in the calculations, exchange-correlation potential and temperature. We show that K-point ETT does not contribute to the anomaly, and thus disagree with the model of contributions from many ETTs. Hence only the L-point ETT is significant. We suggest that, even though temperature smearing of the Fermi function reduces the signatures of ETT, it does not wipe out the anomaly at room temperature.
Item Type: | Article |
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Source: | Copyright of this article belongs to Institute of Physics Publishing. |
ID Code: | 11966 |
Deposited On: | 10 Nov 2010 06:41 |
Last Modified: | 02 Jun 2011 09:00 |
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