First-principles density functional study of polarization-strain coupling in bismuth titanate

Journal of Physics Condensed Matter

Volumn 22, Issue 38, 2010, Pages

  Shah, S H ^a,b   Bristowe, P D ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b PAKISTAN INSTITUTE OF NUCLEAR SCIENCE AND TECHNOLOGY   (Pakistan)

Author keywords

[No Author keywords available]

Indexed keywords

BIAXIAL STRAINS; BISMUTH TITANATE; BORN EFFECTIVE CHARGE; COMPRESSIVE STRAIN; DENSITY-FUNCTIONAL APPROACH; DENSITY-FUNCTIONAL STUDY; DEVICE APPLICATION; EXPERIMENTAL MEASUREMENTS; FIRST-PRINCIPLES; HETEROSTRUCTURES; LINEAR-RESPONSE THEORY; PRINCIPAL COMPONENTS; SPONTANEOUS POLARIZATIONS; UNI-AXIAL STRAINS;

BISMUTH; POLARIZATION; PRINCIPAL COMPONENT ANALYSIS;

TENSILE STRAIN;

EID: 77957204977     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/38/385902     Document Type: Article

References (34)

1. 12 Ark. Kemi 1 499-512
2. Bennett J and Rappe A M 2008 Opium-pseudopotential generation project http://opium.sourceforge.net
3. Cai M, Yin Z, Zhang M and Li Y 2004 Electronic structure of the ferroelectric-layered perovskite bismuth titanate by ab initio calculation within density functional theory Chem. Phys. Lett. 399 89-93 (Pubitemid 40017585)
4. Cai M, Yin Z, Zhang M and Li Y 2005 First-principles study of ferroelectric and nonlinear optical property in bismuth titanate Chem. Phys. Lett. 401 405-9 (Pubitemid 40038278)
5. Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 First principles methods using CASTEP Z. Kristallogr. 220 567-70 (Pubitemid 40778242)
6. 12 single crystals J. Appl. Phys. 39 2268-74
7. 3 superlattices Phys. Rev. Lett. 95 177601 (Pubitemid 41777396)
8. Diéguez O, Rabe K M and Vanderbilt D 2005 First-principles study of epitaxial strain in perovskites Phys. Rev. B 72 144101 (Pubitemid 43022338)
9. 12 Ferroelectrics 3 17-27
10. 3 subjected to uniaxial stress along the c-axis J. Phys.: Condens. Matter 20 175210 (Pubitemid 351592422)
11. Fischer T H and Almlof J 1992 General methods for geometry and wavefunction optimization J. Phys. Chem. 96 9768-74
12. 3 compounds Phys. Rev. B 58 6224-40 (Pubitemid 128490408)
13. 12: a first-principles theoretical study Phys. Rev. B 78 092106
14. Hervoches C H and Lightfoot P 1999 A variable-temperature powder neutron diffraction study of ferroelectric Bi4Ti3O12 Chem. Mater 11 3359-64 (Pubitemid 129692322)
15. Ishiwara H, Okuyama M and Arimoto Y 2004 Ferroelectric Random Access Memories (Berlin: Springer)
16. 12-based piezoelectrics J. Ceram. Soc. Japan 116 511-8
17. Jayadevan K P and Tseng T Y 2002 Composite and multilayer ferroelectric thin films: processing, properties and applications J. Mater. Sci. Mater. Electron. 13 439-59 (Pubitemid 34979806)
18. 12 films of uniform a-axis orientation on silicon substrates Science 296 2006-9 (Pubitemid 34627518)
19. Machado R, Stachiotti M G, Migoni R L and Tera A H 2004 First-principles determination of ferroelectric instabilities in Aurivillius compounds Phys. Rev. B 70 214112
20. 12 single crystal Japan. J. Appl. Phys. 31 3108 (Pubitemid 23582283)
21. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Rev. Mod. Phys. 64 1045-97
22. 12: a ferroelectric beyond the soft-mode paradigm Phys. Rev. B 77 184104
23. Rabe K M 2005 Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices Curr. Opin. Solid State Mater. Sci. 9 122-7
24. Rabe K M, Ahn C H and Triscone J M 2007 Physics of Ferroelectrics: A Modern Perspective (Berlin: Springer)
25. 12 Acta Crystallogr. B 46 474-87
26. Ramer N J and Rappe A M 1999 Designed nonlocal pseudopotentials for enhanced transferability Phys. Rev. B 59 12471-8
27. Refson K, Tulip P R and Clark S J 2006 Variational density functional perturbation theory for dielectrics and lattice dynamics Phys. Rev. B 73 155114 (Pubitemid 43608290)
28. Resta R 2003 Ab initio simulation of the properties of ferroelectric materials Modelling Simul. Mater. Sci. Eng. 11 R69-96
29. Schimizu T and Kawakubo T 1998 First-principles approach to the effect of c-axis elongation of BaTiO3 thin films Japan. J. Appl. Phys. 37 L235-7 (Pubitemid 128600128)
30. 3 ferroelectric superlattices J. Mater. Sci. 43 3750-60
31. Shrinagar A, Garg A, Prasad R and Auluck S 2008 Phase stability in ferroelectric bismuth titanate: a first-principles study Acta Crystallogr. A 64 368-75 (Pubitemid 351563475)
32. 3 induced by negative pressure Phys. Rev. B 68 144105
33. 12-based thin films with long-range lattice matching Appl. Phys. Lett. 81 1660-2 (Pubitemid 35037777)
34. 3 Phys. Rev. Lett. 95 037601 (Pubitemid 41506300)