The crystal structure of monoclinic P21 RETO.
GGA+U partial densities of states of CeTO (top panel) and PrTO (bottom panel). The Fermi energy is set at zero.
GGA+U electronic band structure, for majority spin states, of CeTO (top panel) and PrTO (bottom panel). The Fermi energy is set at zero.
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 .
Calculated and experimental structural parameters for the monoclinic P21 CeTO and PrTO titanates.
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