First-principles calculations of native defects in tetrahedrally-coordinated isovalent semiconductors

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Lento, Juha Markus 2012-02-10T09:01:56Z 2012-02-10T09:01:56Z 2003-11-07
dc.identifier.isbn 951-22-6770-5
dc.identifier.issn 1455-1802
dc.description.abstract This thesis describes the development, the application and the analysis of the accuracy of state-of-the-art ab initio calculations in the description of intrinsic point defects in technologically important tetrahedrally coordinated isovalent semiconductors. The calculations presented in this thesis are based on the density-functional theory. The effective single-particle equations derived from the density-functional theory in the Kohn-Sham scheme are solved numerically using the plane-wave basis representation of the valence electrons and the pseudopotential description of the core electrons. The use of the plane-wave basis enforces periodic boundary conditions. The calculation of the properties of isolated defects within periodic boundary conditions is customarily referred to as the supercell approximation. The supercell method is analyzed in detail in the thesis, with a special emphasis on the calculation of charged point defects. The developments in the numerical methods presented in this thesis include the implementation of a non-local screened-exchange operator for the improved description of the exchange and correlation energy and a non-uniform charge-compensation scheme for charged point defects in a massively-parallel plane-wave pseudopotential software package. The included papers present the most accurate numerical electronic structure calculations to date for vacancies in silicon and silicon-germanium, and for interstitials in silicon carbide. en
dc.format.extent 33, [50]
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Helsinki University of Technology en
dc.publisher Teknillinen korkeakoulu fi
dc.relation.ispartofseries Dissertations / Laboratory of Physics, Helsinki University of Technology en
dc.relation.ispartofseries 126 en
dc.relation.haspart Lento J., Pesola M., Mozos J.-L. and Nieminen R. M., 2000. Vacancies in SiGe: Jahn-Teller distortion and spin effects. Applied Physics Letters 77, pages 232-234.
dc.relation.haspart Lento J., Mozos J.-L. and Nieminen R. M., 2002. Charged point defects in semiconductors and the supercell approximation. Journal of Physics: Condensed Matter 14, pages 2637-2645. [article2.pdf] © 2002 Institute of Physics Publishing Ltd. By permission.
dc.relation.haspart Sihto S.-L., Slotte J., Lento J., Saarinen K., Monakhov E. V., Kuznetsov A. Yu. and Svensson B. G., 2003. Vacancy-phosphorus complexes in strained Si<sub>1-x</sub>Ge<sub>x</sub>: structure and stability. Physical Review B 68, pages 115307 : 1-10. [article3.pdf] © 2003 American Physical Society. By permission.
dc.relation.haspart Lento J. and Nieminen R. M., 2003. Non-local screened-exchange calculations for defects in semiconductors: vacancy in silicon. Journal of Physics: Condensed Matter 15, pages 4387-4395. [article4.pdf] © 2003 Institute of Physics Publishing Ltd. By permission.
dc.relation.haspart Lento J., Torpo L., Staab T. E. M. and Nieminen R. M., Self-Interstitials in 3C-SiC. Journal of Physics: Condensed Matter, submitted for publication. [article5.pdf] © 2003 by authors and © 2003 Institute of Physics Publishing Ltd. By permission.
dc.relation.haspart Kaukonen M., Fall C. J. and Lento J., 2003. Interstitial H and H<sub>2</sub> in SiC. Applied Physics Letters 83, pages 923-925.
dc.subject.other Physics en
dc.title First-principles calculations of native defects in tetrahedrally-coordinated isovalent semiconductors en
dc.type G5 Artikkeliväitöskirja fi
dc.description.version reviewed en
dc.contributor.department Department of Engineering Physics and Mathematics en
dc.contributor.department Teknillisen fysiikan ja matematiikan osasto fi
dc.subject.keyword electronic structure en
dc.subject.keyword density-functional theory en
dc.subject.keyword semiconductors en
dc.subject.keyword point defects en
dc.identifier.urn urn:nbn:fi:tkk-000928
dc.type.dcmitype text en
dc.type.ontasot Väitöskirja (artikkeli) fi
dc.type.ontasot Doctoral dissertation (article-based) en
dc.contributor.lab Laboratory of Physics en
dc.contributor.lab Fysiikan laboratorio fi

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