Abinitiodetermination of the structure of a grain boundary by simulated quenching
- 30 March 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 58 (13), 1348-1351
- https://doi.org/10.1103/physrevlett.58.1348
Abstract
Results of the first completely ab initio investigation of the microscopic structure of a grain boundary in a semiconductor are presented. By use of the molecular-dynamics–simulated annealing method for performing total-energy calculations within the local-density–functional and pseudopotential approximation, the Σ=5 (001) twist boundary in germanium is studied. A number of rotation-and-translation states are investigated leading to a prediction for the structure of this geometry. Evidence for the possible presence of novel defects and glasslike tunneling mode states at grain boundaries is presented.Keywords
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