A study of disorder effects at ferroelectric phase transition in BaTiO3

• The total structure factor of BaTiO3 obtained by neutron powder diffraction in the temperature range 360-430 K in the vicinity of ferroelectric phase transition has been modeled by the reverse Monte Carlo method. A presence of disordered displacements of Ti atoms due to dynamical tetragonal elongations of unit cells and off-centered sites of Ti atoms in paraelectric phase in the vicinity of the ferroelectric phase transition was observed. Both features result in the anomalous increase of mean square displacements of Ti atoms and reflect the coexistence of displacive and order-disorder components in the ferroelectric phase transition.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

reverse Monte Carlo modeling

ferroelectric transition

neutron diffraction

Physics

Fysik

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