TY - JOUR
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.
N1 - Funding Information:
Acknowledgements GP and RR would like to acknowledge financial support of this work by a grant from DARPA through a subcontract from General Electric. Helpful discussions with Dr. Steve Boggs and Dr. Pamir Alpay are gratefully acknowledged.
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.
UR - http://www.scopus.com/inward/record.url?scp=68949166364&partnerID=8YFLogxK
U2 - 10.1007/s10853-009-3465-0
DO - 10.1007/s10853-009-3465-0
M3 - 文章
AN - SCOPUS:68949166364
SN - 0022-2461
VL - 44
SP - 5249
EP - 5255
JO - Journal of Materials Science
JF - Journal of Materials Science
IS - 19
ER -