Electronic Structure and Lattice Dynamics of BaCeO3 Compound in Cubic Phase


Aycibin M., Erdinc B., Akkuş H.

JOURNAL OF ELECTRONIC MATERIALS, vol.43, no.11, pp.4301-4307, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 43 Issue: 11
  • Publication Date: 2014
  • Doi Number: 10.1007/s11664-014-3378-9
  • Journal Name: JOURNAL OF ELECTRONIC MATERIALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.4301-4307
  • Keywords: 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: Yes

Abstract

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.