Cluster ab initio modeling of local lattice instability in relaxor ferroelectrics

KVYATKOVSKII O., Karadag F., MAMEDOV A., ZAKHAROV G.

PHYSICS OF THE SOLID STATE, cilt.46, sa.9, ss.1717-1721, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 46 Sayı: 9
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1134/1.1799192
  • Dergi Adı: PHYSICS OF THE SOLID STATE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1717-1721
  • Çukurova Üniversitesi Adresli: Evet

Özet

The possibility of a zigzag-type instability occurring for oxygen atoms in B-O-B, B-O-Nb, and Nb-O-Nb linear chains is examined in disordered mixed perovskite compounds Pb(B-1/3, Nb-2/3)O-3 (B = Mg, Zn. Cd). Local adiabatic potentials for oxygen atoms are studied using total energy calculations by the ab initio Hartree-Fock + MP2 method for many-atomic clusters with different oxygen surroundings of lead atoms. The effect of lattice relaxation along the chain on the shape of the local potential in the transverse direction for the central oxygen atom is considered. (C) 2004 MAIK "Nauka/Interperiodica".