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Electronic and optical properties of layered RE2Ti2O7 (RE = Ce and Pr) from first principles
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10.1063/1.4803124
/content/aip/journal/jap/113/17/10.1063/1.4803124
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803124

Figures

Image of FIG. 1.
FIG. 1.

The crystal structure of monoclinic RETO.

Image of FIG. 2.
FIG. 2.

GGA+U partial densities of states of CeTO (top panel) and PrTO (bottom panel). The Fermi energy is set at zero.

Image of FIG. 3.
FIG. 3.

GGA+U electronic band structure, for majority spin states, of CeTO (top panel) and PrTO (bottom panel). The Fermi energy is set at zero.

Image of FIG. 4.
FIG. 4.

The calculated GGA+U optical spectra as a function of photon energy for CeTO and PrTO: (a) Imaginary and real parts of dielectric function, (b) refractive index n and extinction coefficient k , (c) reflectivity R , (d) optical conductivity , (e) absorption coefficient I , and (f) electron energy-loss function L .

Tables

Generic image for table
Table I.

Calculated and experimental structural parameters for the monoclinic 2 CeTO and PrTO titanates.

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/content/aip/journal/jap/113/17/10.1063/1.4803124
2013-05-01
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic and optical properties of layered RE2Ti2O7 (RE = Ce and Pr) from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803124
10.1063/1.4803124
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