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. | |
| 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: | Divisions > Division of Natural Sciences > Physics and Astronomy |
| Depositing User: | Maria Alfredsson |
| Date Deposited: | 02 Sep 2008 20:46 UTC |
| Last Modified: | 05 Nov 2024 09:36 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/4769 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Alfredsson, Maria.
| Creator's ORCID: |
 https://orcid.org/0000-0002-2843-1641
|
|---|---|
| CReDIT Contributor Roles: |
- Export to:
- RefWorks
- EPrints3 XML
- BibTeX
- CSV
- Depositors only (login required):
Altmetric
Altmetric
