Ab initio cluster calculations of defects in solids
- 16 November 1992
- journal article
- Published by The Royal Society in Philosophical Transactions A
- Vol. 341 (1661) , 351-360
- https://doi.org/10.1098/rsta.1992.0107
Abstract
A method based on local density functional theory is described which leads to the rapid determination of the structure, vibrational and electronic properties of clusters as large as 100-150 atoms. The technique is particularly suitable for molecular solids, covalently bonded materials where the clusters are terminated by hydrogen, and to ionic systems where the termination consists of a set of distributed charges. The strengths and weaknesses of the method are detailed together with an application to the interstitial carbon-oxygen complex in silicon where oxygen is found to be over-coordinated. The good agreement obtained for the vibrational modes of the complex lends support to the unusual structure found.Keywords
This publication has 21 references indexed in Scilit:
- Interaction of impurities with dislocation cores in siliconPhilosophical Magazine A, 1991
- Silicon-interstitial–oxygen-interstitial complex as a model of the 450°C oxygen thermal donor in siliconPhysical Review Letters, 1991
- Oxygen-oxygen complexes and thermal donors in siliconPhysical Review B, 1990
- Ab Initio Calculations of the Structure and Properties of Large Atomic ClustersMolecular Simulation, 1989
- The phonon spectrum of diamond derived from ab initio local density functional calculations on atomic clustersJournal of Physics C: Solid State Physics, 1988
- Total energy calculations in solid state physicsReports on Progress in Physics, 1988
- Carbon-related radiation damage centres in Czochralski siliconJournal of Physics C: Solid State Physics, 1986
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Total energy of isolated point defects in solidsPhysical Review B, 1983
- Pseudopotentials that work: From H to PuPhysical Review B, 1982