Publication Date:
2011-01-22
Description:
Author(s): Philipp Wagner, Christopher P. Ewels, Irene Suarez-Martinez, Vincent Guiot, Stephen F. J. Cox, James S. Lord, and Patrick R. Briddon We examine the behavior of hydrogen ions, atoms, and molecules in α-boron using density functional calculations. Hydrogen behaves as a negative-U center, with positive H ions preferring to sit off-center on interlayer bonds and negative H ions sitting preferably at in-plane sites between three B_{1... [Phys. Rev. B 83, 024101] Published Fri Jan 21, 2011
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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