Ab initio study of antiferroelectric PbZrO3 (001) surfaces

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

doi:10.1007/s10853-009-3465-0

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 journal › Article › peer-review

10 Scopus citations

Abstract

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 language	English
Pages (from-to)	5249-5255
Number of pages	7
Journal	Journal of Materials Science
Volume	44
Issue number	19
DOIs	https://doi.org/10.1007/s10853-009-3465-0
State	Published - Oct 2009
Externally published	Yes

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title = "Ab initio study of antiferroelectric PbZrO3 (001) surfaces",

abstract = "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.",

author = "G. Pilania and Tan, {D. Q.} and Y. Cao and Venkataramani, {V. S.} and Q. Chen and R. Ramprasad",

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T1 - Ab initio study of antiferroelectric PbZrO3 (001) surfaces

AU - Pilania, G.

AU - Tan, D. Q.

AU - Cao, Y.

AU - Venkataramani, V. S.

AU - Chen, Q.

AU - Ramprasad, R.

PY - 2009/10

Y1 - 2009/10

N2 - 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.

AB - 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.

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