Advanced search
Publication Cover
Ferroelectrics Volume 401, 2010 - Issue 1
Submit an article Journal homepage
319
Views
7
CrossRef citations to date
0
Altmetric
SECTION A: THEORIES, MODELING, DOMAINS, PHASE TRANSITIONS AND CRITICAL PHENOMENA

Single Vacancies and Vacancy Pairs in Tetragonal BaTiO3: A First Principles Study

Bainian Liu Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Hunan, Xiangtan, 411105, P. R. China
,
Ying Ma Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Hunan, Xiangtan, 411105, P. R. China; Key Laboratory of Low Dimensional Materials and Application Technology, Ministry of Education, Hunan, Xiangtan, 411105, P. R. China
,
Yichun Zhou Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Hunan, Xiangtan, 411105, P. R. China; Key Laboratory of Low Dimensional Materials and Application Technology, Ministry of Education, Hunan, Xiangtan, 411105, P. R. China
&
Jianwen Ding Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Hunan, Xiangtan, 411105, P. R. China; Key Laboratory of Low Dimensional Materials and Application Technology, Ministry of Education, Hunan, Xiangtan, 411105, P. R. China
Pages 36-44 | Received 23 Aug 2009, Accepted 30 Sep 2009, Published online: 01 Dec 2010

References

  • Lines , M. E. and Glass , A. M. 1977 . Principles and Applications of Ferroelectrics and Related Materials , Oxford : Clarendon Press .
  • Dawber , M. , Rabe , K. M. and Scott , J. F. 2005 . Physics of thin-film ferroelectric oxides . Rev. Mod. Phys. , 77 : 1083
  • Scott , J. F. 2000 . Ferroelectric Memories , Berlin : Springer-Verlag .
  • Raymond , M. V. and Smyth , D. M. 1996 . Defects and charge transport in perovskite ferroelectrics . J. Phys. Chem. Solids , 57 ( 10 ) : 1507
  • Paria , M. K. and Maiti , H. S. 1984 . Electrical conduction in barium titanate . J. Mater. Sci. Lett. , 3 : 578
  • Massoud , A. M. , Krause-Rehberg , R. , Langhammer , H. T. , Gebauer , J. and Mohsen , M. 2001 . Defect studies in BaTiO3 ceramics uing positron annihilation spectroscopy . Mater. Sci. Forum , 363–365 : 144
  • Vanderbilt , D. 1997 . First-principles based modelling of ferroelectrics . Curr. Opin. Solid State Mater. Sci. , 2 ( 6 ) : 701
  • Rabe , K. M. and Ghosez , P. 2007 . First-principles studies of ferroelectric oxides . Top. Appl. Phys. , 105 : 117
  • Moriwake , H. 2004 . First-principles calculation of formation energy of neutral point defects in perovskite-type BaTiO3 . Int. J. Quantum Chem. , 99 ( 5 ) : 824 – 827 .
  • Lee , H.-S. , Mizoguchi , T. , Yamamoto , T. , Kang , S. -J. L. and Ikuhara , Y. 2007 . First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3 . Acta. Mater. , 55 ( 19 ) : 6535 – 6540 .
  • Kresse , G. and Furthmuller , J. 1996 . Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set . Comput. Mater. Sci. , 6 ( 1 ) : 15 – 50 .
  • Perdew , J. P. , Burke , K. and Ernzerhof , M. 1996 . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 : 3868
  • Blochl , P. E. 1994 . Projector augmented-wave method . Phys. Rev. B , 50 : 17953
  • King-Smith , R. D. and vanderbilt , D. 1993 . Theory of polarization of crystalline solids . Phys. Rev. B , 47 : 1651
  • Kwei , G. H. , Lawson , A. C. , Billinge , S. J. L. and Cheong , S. W. 1993 . Structures of the ferroelectric phases of barium titanate . J. Phys. Chem. , 97 ( 10 ) : 2368 – 2377 .
  • Tinte , S. , Stachiotti , M. G. , Sepliarsky , M. , Migoni , R. L. and Rodriguez , C. O. 1999 . Atomistic modelling of BaTiO3 based on first-principles calculations . J. Phys.: Condens. Matter. , 11 : 9679 – 9690 .
  • Tanaka , T. , Matsunaga , K. , Ikuhara , Y. and Yamamoto , T. 2003 . First-principles study on structures and energetics of intrinsic vacancies in SrTiO3 . Phys. Rev. B , 68 ( 20 ) : 205213
  • Zhang , S. B. and Northrup , J. E. 1991 . Chemical potential dependence of defect formation energies in GaAs: application to Ga self-diffusion . Phys. Rev. Lett. , 67 ( 17 ) : 2339

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.