Theoretical predictions of the melting point of silicon
Density functional theory
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This book is separated into two parts. The first part deals with crystal structure prediction of different materials. The materials of interest are, selenium, tellurium, arsenic and antimony. We are especially interested in Van der Waals (vdW) interactions, which play an important role in these materials. These vdW interactions can lead to problems for density functional calculations (DFT) with a local density approximation (LDA) or a generalized gradient approximation (GGA). In the second part we tried to predict the melting temperature of silicon. Previous investigations on this problem led ...
This book is separated into two parts. The first part deals with crystal structure prediction of different materials. The materials of interest are, selenium, tellurium, arsenic and antimony. We are especially interested in Van der Waals (vdW) interactions, which play an important role in these materials. These vdW interactions can lead to problems for density functional calculations (DFT) with a local density approximation (LDA) or a generalized gradient approximation (GGA). In the second part we tried to predict the melting temperature of silicon. Previous investigations on this problem led to a melting temperature far below the experimentally measured melting temperature. With the use of the HSE06 functional we improved the melting temperature prediction, compared to previous calculations using DFT-LDA.
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