Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 13(19), p. 8848-8853
DOI: 10.1039/c7cp00059f
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Spin–orbit coupling in nearly metallic chiral carbon nanotubes: a density-functional based study
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Abstract
An accurate implementation of spin–orbit interactions in a density-functional theory framework is presented, including both core and valence orbital contributions, thus encompassing the full system potential.