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Density functional study of the electronic structure and lattice dynamics of SrCl2
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2010 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 22, no 44, 445402- p.Article in journal (Refereed) Published
Abstract [en]

A theoretical study of the structural, electronic, optical and lattice dynamical properties of SrCl2 in the cubic fluorite structure has been performed using first-principles calculations. The calculated ground state and elastic properties are in good agreement with the experiments. The calculated band gap is underestimated within the generalized gradient approximation for the exchange and correlation functional. GW calculations have been performed in order to improve the band gap and good agreement with the experiment is obtained. The phonon dispersion relations are discussed in detail in addition to the ground state and elastic properties. Also, the optical properties are computed with DFT corrected by the GW approximation.

Place, publisher, year, edition, pages
2010. Vol. 22, no 44, 445402- p.
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-26257DOI: 10.1088/0953-8984/22/44/445402ISI: 000283347400006Scopus ID: 2-s2.0-78149448081OAI: oai:DiVA.org:kth-26257DiVA: diva2:392561
Note
QC 20110127Available from: 2011-01-27 Created: 2010-11-21 Last updated: 2017-12-11Bibliographically approved

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