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Color of pure and alkali-doped cerium sulfide: A local-density-functional study
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DOI：10.1103/PhysRevB.54.2428.png)
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Abstract
En 中文
The electronic structure and mechanisms for the optical excitations of pure and Na-doped gamma-Cep(2)S(3) have been investigated using first-principles local-density-functional theory. The energy-band structures from augmented spherical-wave calculations indicate that the S 3p-->Ce 5d interband transitions give rise to absorptions in the ultraviolet, whereas the observed led color of gamma-Ce2S3 is associated with localized Ce 4f-->5d excitations. The cationic vacancies in gamma-Ce2S3 (which is derived from th cubic Th3P4 structure) lead to the formation of vacancy bands, which are split off from the top of the S 3p valence band. Na doping removes these vacancy bands and homogenizes the band edges of the valence and conduction bands. As a consequence, the onset of the f-->d transitions is shifted slightly to larger energies and becomes sharper, which is consistent with an observed change in the color of gamma-Ce2S3 from maroon to red-orange upon doping with Na.
Keywords:
RARE-EARTH SESQUISULFIDES
ELECTRONIC-STRUCTURE
COHESIVE PROPERTIES
BAND-STRUCTURE
TRANSITION
STATES
CEO2
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