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domain walls

arash_yavari's picture

Finite-Temperature Atomic Structure of 180^o Ferroelectric Domain Walls in PbTiO_3

In this letter we obtain the finite-temperature structure
of 180^o domain walls in PbTiO_3 using a quasi-harmonic
lattice dynamics approach. We obtain the temperature dependence of
the atomic structure of domain walls from 0 K up to room
temperature. We also show that both Pb-centered and Ti-centered
180^o domain walls are thicker at room temperature; domain
wall thickness at T=300 K is about three times larger than that of
T=0 K. Our calculations show that Ti-centered domain walls have a

arash_yavari's picture

Structure of Defective Crystals at Finite Temperatures: A Quasi-Harmonic Lattice Dynamics Approach

In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a quasiharmonic lattice dynamics approach to approximate the free energy. Finally, the defect structure at a finite temperature is obtained by minimizing the approximate Helmholtz free energy. For higher temperatures we take the relaxed configuration at a lower temperature as the reference configuration.

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