Physics of the Solid State

, Volume 46, Issue 9, pp 1717–1721 | Cite as

Cluster ab initio modeling of local lattice instability in relaxor ferroelectrics

  • O. E. Kvyatkovskii
  • F. Karadag
  • A. Mamedov
  • G. A. Zakharov
Magnetism and Ferroelectricity


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(B1/3, Nb2/3)O3 (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.


Oxygen Atom Perovskite Transverse Direction Energy Calculation Linear Chain 
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Copyright information

© MAIK "Nauka/Interperiodica" 2004

Authors and Affiliations

  • O. E. Kvyatkovskii
    • 1
    • 2
  • F. Karadag
    • 1
  • A. Mamedov
    • 1
  • G. A. Zakharov
    • 3
  1. 1.Cukurova UniversityAdanaTurkey
  2. 2.Ioffe Physicotechnical InstituteRussian Academy of SciencesSt. PetersburgRussia
  3. 3.St. Petersburg State Polytechnic UniversitySt. PetersburgRussia

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