Electronic Structure and Lattice Dynamics of BaCeO3 Compound in Cubic Phase

Aycibin M., Erdinc B., Akkuş H.

JOURNAL OF ELECTRONIC MATERIALS, cilt.43, sa.11, ss.4301-4307, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 43 Sayı: 11
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1007/s11664-014-3378-9
  • Dergi Adı: JOURNAL OF ELECTRONIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.4301-4307
  • Anahtar Kelimeler: 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 Üniversitesi Adresli: Evet

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.