Ab initio study of ferroelectric domain walls in PbTiO 3

By Bernd C. Meyer, D. Vanderbilt. 2001

276 citations recorded by the source corpus.

We have investigated the atomistic structure of the 180° and 90° domain boundaries in the ferroelectric perovskite compound PbTiO 3 using a first-principles ultrasoft-pseudopotential approach. For each case we have computed the position, thickness and creation energy of the domain walls, and an estimate of the barrier height for their motion has been obtained. We find both kinds of domain walls to be very narrow with a similar width of the order of one to two lattice constants. The energy of the 90° domain wall is calculated to be 35 mJ/m 2 , about a factor of 4 lower than the energy of its 180° counterpart, and only a miniscule barrier for its motion is found. As a surprising feature we detected a small offset of 0.15-0.2 eV in the electrostatic potential across the 90° domain wall.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f656bd9f463303fd7571888919eb6fe6d7367d61

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. P. Yudin
2. Yu Su
3. Chad M. Landis
4. A. Tagantsev

In Geophysics

1. P. Yudin
2. Yu Su
3. Chad M. Landis
4. A. Tagantsev

In Materials Chemistry

1. A. Tagantsev
2. P. Yudin
3. Chad M. Landis
4. Yu Su
5. Irene Arias
6. A. Abdollahi
7. Zachary A. Wilson

Citations in the corpus

• Fundamentals of flexoelectricity in solids (2013, methodology): “effect has been predicted by Meyer and Vanderbilt [91] using”
• Hysteresis in Piezoelectric and Ferroelectric Materials (2006, unknown): “02 eV) at room temperature [89].”
• Continuum thermodynamics of ferroelectric domain evolution: Theory, finite element implementation, and application to domain wall pinning (2007, methodology): “This prediction is in qualitative accord with ab initio quantum mechanical computations on lead titanate that predict the 901 wall energy to be one fourth of the 1801 wall energy (Meyer and Vanderbilt, 2002) (we have been unable to find similar simulation results for 901 walls in barium titanate).”