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modelling of dislocations in semiconductor crystals

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The Modelling of Dislocations in Semiconductor Crystals The Modelling of Dislocations in Semiconductor Crystals Alexander Thorsten Blumenau The Modelling of Dislocations in Semiconductor Crystals Dissertation zur Erlangung des akademischen Grades Doktor der Naturwissenschaften (Dr. rer. nat.) vorgelegt dem Department Physik der Fakulta¨t fu¨r Naturwissenschaften an der Universita¨t Paderborn Alexander Thorsten Blumenau Paderborn, 2002 Von der Fakulta¨t fu¨r Naturwissenschaften der Universita¨t Paderborn als Dissertati- on genehmigt. Tag der Einreichung: 22. Oktober 2002 Tag der mu¨ndlichen Pru¨fung: 13. Dezember 2002 Promotionskommission Vorsitzender Prof. Dr. rer. nat. Artur Zrenner Erstgutachter Prof. Dr. rer. nat. Thomas Frauenheim Zweitgutachter Prof. Dr. rer. nat. Harald Overhof Beisitzer PD Dr. rer. nat. Siegmund Greulich-Weber Archiv Elektronische Dissertationen und Habilitationen der Universita¨t Paderborn http://www.ub.upb.de/volltext/ediss Version: 13. Dezember 2002 Alexander Thorsten Blumenau, The Modelling of Dislocations in Semiconductor Crystals. PhD Thesis (English), Department of Physics, Faculty of Science, University of Paderborn, Germany (2002). 140 pages, 70 figures, 14 tables. Abstract This thesis studies dislocations in semiconductor crystals by means of theoretical modelling. In particular, the work presented is focussed on dislocations in diamond and silicon carbide and addresses technologically relevant effects. A thorough description of dislocation effects covers a wide range of length scales and re- quires a rather precise modelling of the electronic structure of a small core region at one end to long range elastic effects at the other end of the scale. This can hardly be achieved with one method only. Therefore, it is one of the main objectives of this work, to give a more com- plete description of dislocations in semiconductor crystals by combining different theoretical methods: Density functional theory (DFT) forms the basi

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