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Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2011 (English)In: AIP Advances, ISSN 2158-3226, Vol. 1, no 3, 032139- p.Article in journal (Refereed) Published
Abstract [en]

We present calculated interband transitions and effective masses for diamond from first principles including electron correlation effects via the GW-approximation. Our findings are in agreement with experiments, already the first iteration of the GW-scheme gives a direct gap at the gamma-point of 7.38 eV and a indirect gap of 5.75 eV close to experimental values. For deeper bands a quasiparticle self-consistent method is necessary to accurately reproduce the valence band width to 23.1 eV. We also obtain effective hole masses along different symmetry axes and electron conduction masses, m(l) = 1.1m(0) and m(t) = 0.22m(0).

Place, publisher, year, edition, pages
2011. Vol. 1, no 3, 032139- p.
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-93864DOI: 10.1063/1.3630932ISI: 000302139600039ScopusID: 2-s2.0-80053497304OAI: diva2:524405
QC 20120502Available from: 2012-05-02 Created: 2012-05-02 Last updated: 2012-05-02Bibliographically approved

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Ahuja, Rajeev
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Applied Material Physics
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