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First-principles studies of Ce-doped RE2M2O7 (RE = Y, La; M = Ti, Zr, Hf): A class of nonscintillators
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10.1063/1.3561490
/content/aip/journal/jap/109/8/10.1063/1.3561490
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/8/10.1063/1.3561490
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Simple schematic model to illustrate two possible scenarios for no luminescence. (a) Ce 4f below the top of host valence band (b) lowest Ce 5d inside the host conduction band.

Image of FIG. 2.
FIG. 2.

(Color) Total and atom projected partial density of states plot for :Ce from PBE + U spin polarized calculations ( = 2.5 eV for Ce 4f states, = 10.36 eV for La 4f states, and = 5.5 eV for Ti 3d states). Spin up states are shown in solid lines and spin down with dashed lines. Ti 3d states are at the bottom of conduction band while Ce 5d states are higher in energy. Oxygen 2p forms the top of valence band.

Image of FIG. 3.
FIG. 3.

(Color) (a) Unit cell of showing four inequivalent La sites for Ce substitution (La sites are labeled, Ti small spheres and O large spheres). (b) Total density of states plots for :Ce for four different Ce substitution sites from PBE+U spin polarized calculations. Spin up states are shown in solid lines and spin down with dashed lines.

Image of FIG. 4.
FIG. 4.

(Color) Atom projected partial density of states (DOS) plots for Ce-doped (a) and (b) . Fermi level is set at 0 eV. Spin up states are shown with solid lines while spin down with dashed lines. Oxygen 2p states form the top of valence band.

Image of FIG. 5.
FIG. 5.

(Color) Total and atom projected partial density of states plot for :Ce from PBE + U spin polarized calculations ( = 2.5 eV for Ce 4f states and = 5.5 eV for Ti 3d states). Fermi level is set at 0. Ti 3d states form the bottom of conduction band while Oxygen 2p form the top of valence band.

Image of FIG. 6.
FIG. 6.

(Color) Excited state plots for :Ce compounds (RE = Y, La; M = Ti, Zr, Hf). Plots show charge density isosurfaces of the lowest excited d state at 50% isosurface threshold. ; ; ; ; ; . No localization on the Ce site indicates no Ce scintillation. Coloring scheme is indicated in the figure.

Image of FIG. 7.
FIG. 7.

(Color) Charge density isosurface plots of the three lowest excited states of :Ce at the gamma point. (a) Lowest excited state (state i) with mainly Hf 5d character, (b) next highest excited state (state i + 1) with mostly Ce 5d character, (c) next higher excited state (state i + 2) with predominately Ce 5d character. State i is separated from state (i + 1) by 40 meV while states (i + 1) and (i + 2) are separated by 6 meV.

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/content/aip/journal/jap/109/8/10.1063/1.3561490
2011-04-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles studies of Ce-doped RE2M2O7 (RE = Y, La; M = Ti, Zr, Hf): A class of nonscintillators
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/8/10.1063/1.3561490
10.1063/1.3561490
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