JOURNAL OF ELECTRONIC MATERIALS, vol.43, no.11, pp.4301-4307, 2014 (SCI-Expanded)
Article / Article
JOURNAL OF ELECTRONIC MATERIALS
Science Citation Index Expanded (SCI-EXPANDED), Scopus
BaCeO3, electronic structure, dielectric constant, density of States, thermo-dynamic properties, THERMOPHYSICAL PROPERTIES, THERMODYNAMIC PROPERTIES, NEUTRON-DIFFRACTION, DOPED BACEO3, TEMPERATURE, TRANSITIONS, SURFACES, SRCEO3, SOLIDS
Van Yüzüncü Yıl University Affiliated:
In this paper, electronic band structure, total density of states, and optical, lattice dynamic and thermo-dynamic properties of BaCeO3 compound in cubic phase were investigated using density functional theory within the generalized gradient approximation. The calculated lattice constant is consistent with the experimental result. In cubic phase, BaCeO3 has a semiconductor character with 2.17 eV band gap.