Published February 2007 | Version v1
Journal article Metadata-only

Surface properties of the (001) surface of cubic PbZrO3 and PbTiO3

Creators

  • 1. Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0044 (Japan)
  • 2. School of Physics and Information Optoelectronics, Henan University, Kaifeng 475001 (China)

Description

The (001) surface of cubic PbZrO3 and PbTiO3 with the PbO and B(Ti or Zr)O2-terminations has been investigated using a plane wave ultrasoft pseudopotential method within the density functional theory. The results of the grand thermodynamic potential show that only the PbO-terminated surface can exist. The different surface relaxation behavior of the PbO-terminated surface between PbZrO3 and PbTiO3 is mainly due to the larger cell volume of cubic PbZrO3 than cubic PbTiO3. The different surface dipole moments between PbZrO3 and PbTiO3 with both types terminations are discussed. The surface states appear on the band structure of the PbO-terminated surface for cubic PbZrO3. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Availability note (English)

Available from: http://dx.doi.org/10.1002/pssb.200642383

Additional details

Identifiers

DOI
10.1002/pssb.200642383;

Publishing Information

Journal Title
Physica Status Solidi. B, Basic Research
Journal Volume
244
Journal Issue
2
Journal Page Range
p. 602-609
ISSN
0370-1972
CODEN
PSSBBD

INIS

Country of Publication
Germany
Country of Input or Organization
Germany
INIS RN
38014127
Subject category
S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Numerical Data
Descriptors DEI
BAND THEORY; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELECTRIC DIPOLE MOMENTS; ELECTRONIC STRUCTURE; ENERGY LEVELS; LAYERS; LEAD OXIDES; RELAXATION; SURFACE ENERGY; SURFACES; THEORETICAL DATA; THERMODYNAMIC PROPERTIES; TITANATES; ZIRCONATES
Descriptors DEC
CALCULATION METHODS; CHALCOGENIDES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DATA; DIPOLE MOMENTS; ELECTRIC MOMENTS; ENERGY; FREE ENERGY; INFORMATION; LEAD COMPOUNDS; NUMERICAL DATA; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; SURFACE PROPERTIES; THERMODYNAMIC PROPERTIES; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS; ZIRCONIUM COMPOUNDS

Optional Information

Notes
With 3 figs., 7 tabs., 18 refs.. SICI: 0370-1972(200702)244:2<602::AID-PSSB200642383>3.0.TX;2-H