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

Blanchard, Marc, Alfredsson, Maria, Brodholt, John P., Price, G. David, Wright, Kate, Catlow, C. Richard 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. (doi:10.1021/jp053540x) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:4769)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
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
DOI/Identification number: 10.1021/jp053540x
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 > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 02 Sep 2008 20:46 UTC
Last Modified: 06 May 2020 03:01 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/4769 (The current URI for this page, for reference purposes)
Alfredsson, Maria: https://orcid.org/0000-0002-2843-1641
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