Electronic Structure and Lattice Dynamics of BaCeO3 Compound in Cubic Phase


Aycibin M. , Erdinc B. , Akkuş H.

JOURNAL OF ELECTRONIC MATERIALS, cilt.43, ss.4301-4307, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 43 Konu: 11
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1007/s11664-014-3378-9
  • Dergi Adı: JOURNAL OF ELECTRONIC MATERIALS
  • Sayfa Sayıları: ss.4301-4307

Özet

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.