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Theoretical study of and using a screened hybrid density functional
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10.1063/1.2206184
/content/aip/journal/jcp/125/3/10.1063/1.2206184
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/3/10.1063/1.2206184

Figures

Image of FIG. 1.
FIG. 1.

Calculated and experimental lattice constants for and .

Image of FIG. 2.
FIG. 2.

Total DOS of calculated using LSDA, PBE, TPSS, and HSE functionals. The top of the valence band is placed at and is marked by a dashed vertical line. Predicted band gaps are also shown.

Image of FIG. 3.
FIG. 3.

(Color) Experimental spectra (valence and conduction) for are shown in the upper panel. The total and partial DOS for calculated using the HSE functional are shown in the lower panel. The top of the valence band is placed at and is marked by a dashed vertical line. The valence XPS is due to Mullins et al. (Ref. 61). The imaginary part of dielectric function is due to Marabelli and Wachter (Ref. 63).

Image of FIG. 4.
FIG. 4.

Spin-polarized total DOS for the AF ground state of calculated using the LSDA, PBE, TPSS, and HSE functionals. The top of the valence band is placed at and is marked by a dashed vertical line. Predicted band gaps are also shown.

Image of FIG. 5.
FIG. 5.

(Color) Experimental valence spectrum for is shown in the upper panel due to Mullins et al. (Ref. 61). The spin-polarized DOS for the AF ground state of is calculated using the HSE functional. The top of the valence band is placed at and is marked by a dashed vertical line.

Image of FIG. 6.
FIG. 6.

Band structures of calculated using the HSE functional. The upper panel shows the AF ground state and the lower panel shows the F ground state. Calculated energy eigenvalues of the ten HOCOs and the ten LUCOs, along various high symmetry directions, are shown. The Fermi energy is placed at .

Tables

Generic image for table
Table I.

structural properties.

Generic image for table
Table II.

structural properties. Fixed unless value of specified.

Generic image for table
Table III.

Band gaps in and .

Generic image for table
Table IV.

Charge and orbital population obtained from Mulliken population analysis.

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/content/aip/journal/jcp/125/3/10.1063/1.2206184
2006-07-21
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/3/10.1063/1.2206184
10.1063/1.2206184
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