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Theoretical Investigation of Twist Boundaries in Germanium
Published online by Cambridge University Press: 26 February 2011
Abstract
Results of the first completely ab-initio investigation of the microscopic structure of a grain boundary in a semiconductor are presented. Using the molecular dynamics simulated annealing method for performing total energy calculations within the LDA and pseudopotential approximations, the σ=5(001) twist boundary in germanium is studied. A low energy structure is identified which exhibits a rigid body translation and a small contraction at the boundary.
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