Burton, B.
and Cockayne, E.
(1999),
Why Pb(B,B')O<sub>3</sub> Perovskites Disorder at Lower Temperatures than Ba(B,B')O<sub>3</sub> Perovskites, Physical Review B (Condensed Matter and Materials Physics), [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=850295
(Accessed October 6, 2024)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Why Pb(B,B')O3 Perovskites Disorder at Lower Temperatures than Ba(B,B')O3 Perovskites
Published
Author(s)
,
Abstract
Fully relaxed, planewave pseudopotential calculations of total energies were performed for three ordered perovskite related supercells in each of the eight different stoichiometries of A(B1/3B'2/3)O3; A=Pb, Ba and B=Zn, Mg and B' = Nb, Ta; and the four stoichiometries of A (Sc1/2B'1/2)O3. A Striking difference between the Pb(B1/3B'2/3)O3 systems and their Ba-counterparts is that the differences in total energies for Pb-systems span ranges that are roughly an order of magnitude smaller than those for the corresponding Ba-systems. This indicates much lower energetic barriers to disordering of B - site cations in the Pb-systems, consistent with experiments. We explain this trend as a consequence of enhanced Pb - O bonding to underbonded oxygens in B2. - O - B2. environments.Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
60
Issue
No. 18
Pub Type
Journals
Download Paper
Keywords
configurational energy, first principles, order-disorder, perovskite
Citation
Issues
If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.
Created November 1, 1999, Updated February 19, 2017