Structure and diffusion of intrinsic defect complexes in LiNbO3 from density functional theory calculations

Journal of Physics Condensed Matter

Volumn 22, Issue 13, 2010, Pages

  Xu, Haixuan ^a   Lee, Donghwa ^a   Sinnott, Susan B ^a   Dierolf, Volkmar ^b   Gopalan, Venkatraman ^c   Phillpot, Simon R ^a  

^a University of Florida   (United States)

^b LEHIGH UNIVERSITY   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DEFECT CLUSTER; DEFECT COMPLEX; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIFFUSION MECHANISMS; DIFFUSIVITIES; FERROELECTRIC PROPERTY; INTRINSIC DEFECTS; LITHIUM VACANCY; MACRO SCALE; NEAREST NEIGHBORS; RELATIVE STABILITIES; ROOM TEMPERATURE; STOICHIOMETRIC LINBO; SUB-LATTICES; THERMODYNAMIC CALCULATIONS;

DEFECTS; DIFFUSION; FERROELECTRICITY; LITHIUM; NIOBIUM; VACANCIES;

DENSITY FUNCTIONAL THEORY;

EID: 77949764722     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/13/135002     Document Type: Article

References (40)

1. Wong K K 2002 Properties of Lithium Niobate (Stevenage: INSPEC)
2. Gopalan V, Dierolf V and Scrymgeour D A 2007 Annu. Rev. Mater. Res. 37 449
3. Erdei S and Gabrieljan V T 1989 Cryst. Res. Technol. 24 987
4. Wang H L, Hang Y, Xu J, Zhang L H, Zhu S N and Zhu Y Y 2004 Mater. Lett. 58 3119
5. Abrahams S C and Marsh P 1986 Acta Crystallogr. B 42 61
6. Kitamura K, Yamamoto J K, Iyi N, Kimura S and Hayashi T 1992 J. Cryst. Growth 116 327
7. Kitamura K, Furukawa Y, Niwa K, Gopalan V and Mitchell T E 1998 Appl. Phys. Lett. 73 3073
8. Chen F S 1969 J. Appl. Phys. 40 3389
9. Holmes R J and Smyth D M 1984 J. Appl. Phys. 55 3531
10. Holman R L 1978 Processing of Crystalline Ceramics (New York: Plenum)
11. Gopalan V and Gupta M C 1996 Appl. Phys. Lett. 68 888
12. Gopalan V, Mitchell T E, Furukawa Y and Kitamura K 1998 Appl. Phys. Lett. 72 1981
13. Prokhorov A and Kuzminov I 1990 Physics and Chemistry of Crystalline Lithium Niobate (Bristol: Hilger)
14. Schirmer O F, Thiemann O and Wohlecke M 1991 J. Phys. Chem. Solids 52 185
15. Zotov N, Boysen H, Frey F, Metzger T and Born E 1994 J. Phys. Chem. Solids 55 145
16. Zhdanov G S, Ivanov S A, Kolontsova E V and Korneev A E 1978 Ferroelectrics 21 463
17. Ivanov S A, Korneyev A E, Kolontsova E V and Venevtsev Y N 1978 Kristallografiya 23 1071
18. Xu H X, Lee D, He J, Sinnott S B, Gopalan V, Dierolf V and Phillpot S R 2008 Phys. Rev. B 78 174103
19. Kim S, Gopalan V, Kitamura K and Furukawa Y 2001 J. Appl. Phys. 90 2949
20. Arlt G and Neumann H 1988 Ferroelectrics 87 109
21. Warren W L, Pike G E, Vanheusden K, Dimos D, Tuttle B A and Robertson J 1996 J. Appl. Phys. 79 9250
22. Blochl P E 1994 Phys. Rev. B 50 17953
23. Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
24. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
25. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
26. Van de Walle C G and Neugebauer J 2004 J. Appl. Phys. 95 3851
27. Barsoum M W 2002 Fundamentals of Ceramics (Bodmin: Taylor and Francis)
28. Henkelman G, Uberuaga B P and Jonsson H 2000 J. Chem. Phys. 113 9901
29. Sheppard D, Terrell R and Henkelman G 2008 J. Chem. Phys. 128 134106
30. Gale J D 1997 J. Chem. Soc. Faraday Trans. 93 629
31. Gale J D and Rohl A L 2003 Mol. Simul. 29 291
32. Araujo R M, Lengyel K, Jackson R A, Kovacs L and Valerio M E G 2007 J. Phys.: Condens. Matter 19 046211
33. Meyer B and Vanderbilt D 2002 Phys. Rev. B 65 104111
34. Mehta A, Chang E K and Smyth D M 1991 J. Mater. Res. 6 851
35. Halstead T K 1970 J. Chem. Phys. 53 3427
36. Schmidt N, Betzler K, Grabs M, Kapphan S and Klose F 1989 J. Appl. Phys. 65 1253
37. Birnie D P 1993 J. Mater. Sci. 28 302
38. Dierolf V and Sandmann C 2007 J. Lumin. 125 67
39. Yao J H, Xu J J, Zhang G Y, Chen X J, Li B and Li G G 2000 Chin. Phys. Lett. 17 513
40. Byer R L 1997 J. Nonlinear Opt. Phys. Mater. 6 549