Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108

• First-principles electronic structure calculations of cerium oxide in two forms, CeO2 and Ce2O3, are Presented. The 4f state of Ce is treated as a part of the inner core in Ce2O3 and as a valence-band-like state in CeO2,. The calculated ground-state and m

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

SPIN-DENSITY APPROXIMATION; CERIUM DIOXIDE; ORBITAL POLARIZATION; BRILLOUIN-ZONE; SPECIAL POINTS; BAND THEORY; SYSTEMS; LOCALIZATION; TRANSITION; SPECTRA

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