Ab initio study of antiferroelectric PbZrO3 (001) surfaces

G. Pilania, D. Q. Tan, Y. Cao, V. S. Venkataramani, Q. Chen, R. Ramprasad*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


We have carried out first-principles total-energy calculations of bulk and (001) surfaces of PbZrO3. The ground state for bulk PbZrO3 is determined to be the antiferroelectric orthorhombic phase, with the ferroelectric rhombohedral and paraelectric cubic phases being 0.14 and 0.39 eV per formula unit higher in energy, respectively. PbO- and ZrO 2-terminated (001) surfaces, either clean or when hydroxyl species were adsorbed were considered. Surface relaxations, in-plane antiferroelectric distortions and modifications to the electronic structure due to the surfaces, and hydroxyl adsorbates on the surfaces were investigated. We find that while clean surfaces retained bulk-like behavior, hydroxyl adsorbates induce significant changes to the surface geometry as well as introduce electronic states in the band gap possibly rendering the surfaces metallic.

Original languageEnglish
Pages (from-to)5249-5255
Number of pages7
JournalJournal of Materials Science
Issue number19
StatePublished - Oct 2009
Externally publishedYes


Dive into the research topics of 'Ab initio study of antiferroelectric PbZrO3 (001) surfaces'. Together they form a unique fingerprint.

Cite this