output
19952026
most citedThe virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites

912 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2006 · cond-mat.mtrl-sciShow all

5 papers · 2 filters

cond-mat.mtrl-sci2006★ 87 cited

Vortex-to-Polarization Phase Transformation Path in Pb(ZrTi)O Nanoparticles

Ivan Naumov, Huaxiang Fu

Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional syste…

cond-mat.mtrl-sci2006★ 43 cited

Domain evolution of BaTiO3 ultrathin films under electric field: a first-principles study

Bo-Kuai Lai, Inna Ponomareva, Igor A. Kornev +2

A first-principles-derived method is used to study the morphology and electric-field-induced evolution of stripe nanodomains in (001) BaTiO3 (BTO) ultrathin films, and to compare t…

cond-mat.mtrl-sci2006★ 27 cited

Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study

L. Bellaiche, Jorge Iniguez, Eric Cockayne +1

A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3 (PSN). Lead vacancies generat…

cond-mat.mtrl-sci2006★ 215 cited

Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles

Igor A. Kornev, L. Bellaiche, P. -E. Janolin +2

A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 s…

cond-mat.mtrl-sci2006★ 38 cited

Properties of ferroelectric nanodots embedded in a polarizable medium: Atomistic simulations

S. Prosandeev, L. Bellaiche

An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depe…