Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite

Blanchard, M. and Alfredsson, M. and Brodholt, J.P. and Price, G.D. and Wright, K. and Catlow, C.R.A. (2005) Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite. Journal of Physical Chemistry B, 109 (46). pp. 22067-22073. ISSN 1520-6106. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1021/jp053540x

Abstract

Plane-wave density functional calculations are used to investigate the pressure dependence of the geometry and Gamma-point phonons of FeS2 pyrite up to 150 GPa. The linear response method is employed to calculate the vibrational properties. Raman-active modes are in excellent agreement with the experimental data available up to 50 GPa,(1) and we predict the evolution with pressure of the IR-active modes for which no high-pressure spectroscopic data have been reported so far. Over the wide pressure range investigated here, all vibrational frequencies depend nonlinearly on pressure; their pressure dependence is quantified by determining the full set of mode Gruneisen parameters and their pressure derivatives.

Item Type: Article
Additional information: ISI Document Delivery No.: 986GC Times Cited: 5 Cited Reference Count: 32
Uncontrolled keywords: Lattice-Dynamics Iron Pyrite MNS2 TRANSITION SIMULATION CONSTANTS CHARGES FIELDS STATE
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 02 Sep 2008 20:46
Last Modified: 20 Apr 2012 13:46
Resource URI: http://kar.kent.ac.uk/id/eprint/4769 (The current URI for this page, for reference purposes)
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