Journal
EUROPHYSICS LETTERS
Volume 55, Issue 1, Pages 52-58Publisher
E D P SCIENCES
DOI: 10.1209/epl/i2001-00380-5
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I present a method for efficiently calculating atomic forces from nonorthogonal tight-binding models. This method is applicable to systems that cannot be described by a periodic supercell. I use the method to determine the temperature-dependent structure of a silicon screw dislocation core. The core reconstruction changes with temperature; a broad, disordered core with many coordination defects appears at high temperatures.
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