Dynamical coupling in Pb(Zr,Ti)O.sub.3./sub. solid solutions from first principles

0359004 - FZÚ 2012 RIV US eng J - Journal Article
Wang, D. - Weerasinghe, J. - Bellaiche, L. - Hlinka, Jiří
Dynamical coupling in Pb(Zr,Ti)O₃ solid solutions from first principles.
Physical Review. B. Roč. 83, č. 2 (2011), "020301-1"-"020301-4". ISSN 1098-0121
R&D Projects: GA MŠMT ME08109
Institutional research plan: CEZ:AV0Z10100520
Keywords : first-principles * ferroelectric * PZT
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.691, year: 2011
http://link.aps.org/doi/10.1103/PhysRevB.83.020301

A first-principles-based approach is developed to model dynamical coupling between different degrees of freedom in the terahertz frequency range at any temperature. Such an approach is applied to Pb(Zr,Ti)O3 alloys, which exhibit both ferroelectric (FE) and antiferrodistortive (AFD) motions.
Permanent Link: http://hdl.handle.net/11104/0196886