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RESEARCH PRODUCT
Mesoscopic Scale Structural Instability in Ferroelectrics
A. KuznetsovE. Klotinssubject
PhysicsMesoscopic physicsCondensed matter physicsScale (ratio)Monte Carlo methodCondensed Matter PhysicsInstabilityFerroelectricityElectronic Optical and Magnetic MaterialsCondensed Matter::Materials ScienceMolecular dynamicsQuantum mechanicsSupercell (crystal)Fokker–Planck equationdescription
First-principles statistics addressed to structural phase transitions and temperature development of ferroelectric response is derived within the framework of the Fokker-Planck (Smoluchowsky) equation as complementary to the Monte Carlo [R.D King-Smith., D Vanderbilt, Phys. Rev. B 49, 5828–5844 (1994)] and molecular dynamics [T. Nishimatsu, U. V Waghmare, Y. Kawazoe., D. Vanderbilt, arXiv:0804.1853v2] simulations. Illustrative example of is given for 5 × 5 × 5 BaTiO 3 supercell.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-04-15 | Ferroelectrics |