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Crystal field splitting and optical bandgap of hexagonal films
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Image of FIG. 1.
FIG. 1.

The x-ray diffraction spectra of films grown on (a) substrates with Pt buffer layer and (b) YSZ substrates.

Image of FIG. 2.
FIG. 2.

Crystal field splitting of Fe sites (300 K). (a) The x-ray absorption spectra corresponding to Fe 2p to Fe 3d excitations. The symbols are the calculated matrix elements from the initial to the final one-electron states. (b) Schematics of the experimental setup. (c) Schematics of the local environment of Fe sites. (d) The crystal splitting extracted from the XAS spectra.

Image of FIG. 3.
FIG. 3.

Optical absorption coefficient as a function of photon energy. Inset: as a function of photon energy, which indicates an optical bandgap of 2.0 eV.

Image of FIG. 4.
FIG. 4.

Projected density of states for conduction band of with theoretical ground state structure (space group ) and MLWFs (by wien2k software package (Refs. 35 and 36)) with crystal field splitting states characters.


Generic image for table
Table I.

The spin-allowed excited states and the dipole selection rules from the ground state with a linearly polarized photon. Note that both and multiplets contain IR and .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Crystal field splitting and optical bandgap of hexagonal LuFeO3 films