Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations
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DOI: 10.1103/physrevb.102.075143
Abstract: A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optical transition weights, which allows us to investigate how optical… read more here.
Keywords: optical transition; electronic structure; transition weights; structure ... See more keywords