Combined Ab initio and interatomic potentials based assessment of the defect structure of Mn-doped SrTiO3

Journal of Physical Chemistry C

Volumn 118, Issue 26, 2014, Pages 14485-14494

  Dawson, J A ^a   Chen, H ^b   Tanaka, I ^a  

^a KYOTO UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DEFECTS; DENSITY FUNCTIONAL THEORY; OXYGEN; STRONTIUM TITANATES;

CHARGE COMPENSATION; DEFECT FORMATION ENERGIES; FINITE SIZE EFFECT; INTERATOMIC POTENTIAL; INTRINSIC DEFECTS; POTENTIAL MODEL; TRANSITION METAL DOPING; VACANCY COMPENSATION;

MANGANESE;

EID: 84903767559     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5006428     Document Type: Article

References (66)

1. 3 Sci. Rep. 2013, 3, 1433
2. 3 by site-specific doping of Mn Phys. Rev. B 2011, 84, 125124
3. 3 Nature 2004, 430, 758-761
4. 3 Thin Films Nature 2000, 404, 373-376
5. 3 Thin Films Prepared by Chemical Process J. Mater. Sci. 2000, 35, 4783-4787
6. 3 (M = Nb, Ta) Phys. Rev. B 2010, 82, 155114
7. 3 Phys. Rev. Lett. 1964, 12, 474
8. 3 with Suppressed Quantum-paraelectric Background Appl. Phys. Lett. 2002, 80, 643
9. Azzoni, C. B.; Mozzati, M. C.; Paleari, A.; Massarotti, V.; Bini, M.; Capsoni, D. Magnetic Evidence of Different Environments of Manganese Ions in Mn-substituted Strontium Titanate Solid State Commun. 2000, 114, 617-622
10. 3 Phys. Rev. B 2005, 72, 052408
11. 3 Adv. Funct. Mater. 2012, 22, 2114-2122
12. 3 Electrochem. Solid State Lett. 2003, 6, G19-G21
13. 3 Appl. Phys. Lett. 2010, 96, 052904
14. 3 Ceramics Phys. Rev. B 2006, 73, 104113
15. 3: A Magnetoelectric Multiglass Phys. Rev. Lett. 2008, 101, 165704
16. 3 from Density Functional Theory Calculations Phys. Rev. B 2009, 79, 134117
17. 3 Solid-State Electron. 2003, 47, 2225-2230
18. 3-a Magnetoelectrically Coupled Multiglass J. Phys.: Condens. Matter 2008, 20, 434216
19. 3 with First Principle Calculation Phys. B 2012, 407, 844-848
20. 3. Sixteenth IEEE International Symposium on Applied Ferroelectrics, Nara, Japan, May 27-30, 2007; p 249.
21. 3 Adv. Mater. 2013, 25, 86-90
22. 3 Phys. Rev. Lett. 2009, 103, 185502
23. 3 Perovskites: an Ab Initio HF/DFT Study Comput. Mater. Sci. 2004, 29, 165-178
24. 3 from First Principles Phys. Rev. B 2005, 71, 024102
25. 3 Phys. Rev. B 2000, 62, 13942
26. Akhtar, M. J.; Akhtar, Z.-U.-N.; Jackson, R. A.; Catlow, C. R. A. Computer Simulation Studies of Strontium Titanate J. Am. Ceram. Soc. 1995, 78, 421-428
27. 3: Effect of Material Level Processing on Fermi-level Position Phys. Rev. B 1993, 48, 7057
28. Freeman, C. L.; Dawson, J. A.; Chen, H.-R.; Harding, J. H.; Bin, L.-B.; Sinclair, D. C. a New Potential Model for Barium Titanate and Its Implications for Rare-Earth Doping J. Mater. Chem. 2011, 21, 4861-4868
29. 3 J. Mater. Chem. C 2013, 1, 1574-1582
30. Dawson, J. A.; Freeman, C. L.; Harding, J. H.; Sinclair, D. C. Phase Stabilisation of Hexagonal Barium Titanate Doped with Transition Metals: A Computational Study J. Solid State Chem. 2013, 200, 310-316
31. Kresse, G.; Furthmüller, J. Efficiency of Ab-initio Total Energy Calculations for Metals and Semiconductors Using a Plane-wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
32. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
33. Blöchl, P. E. Projector Augmented-wave Method Phys. Rev. B 1994, 50, 17953
34. Kresse, G.; Joubert, D. From Ultrasoft pseudopotentials to the Projector Augmented-wave Method Phys. Rev. B 1999, 59, 1758
35. Zhou, F.; Cococcioni, M.; Marianetti, C. A.; Morgan, D.; Ceder, G. First-principles Prediction of Redox Potentials in Transition-metal Compounds with LDA + U Phys. Rev. B 2004, 70, 235121
36. 3 Jpn. J. Appl. Phys. 2010, 49, 09MC01
37. Zhang, S. B.; Northrup, J. E. Chemical Potential Dependence of Defect Formation Energies in GaAs: Application to Ga Self-diffusion Phys. Rev. Lett. 1991, 67, 2339
38. Makov, G.; Payne, M. C. Periodic Boundary Conditions in Ab-initio Calculations Phys. Rev. B 1995, 51, 4014
39. Schultz, P. A. Theory of Defect Levels and the "Band Gap Problem" in Silicon Phys. Rev. Lett. 2006, 96, 246401
40. Erhart, P.; Albe, K. Thermodynamics of mono- and di-vacancies in Barium Titanate J. Appl. Phys. 2007, 102, 084111
41. Dawson, J. A.; Chen, H.; Harding, J. H.; Sinclair, D. C. First-principles Study of Intrinsic Point Defects in Hexagonal Barium Titanate J. Appl. Phys. 2012, 111, 094108
42. 3 Phys. Rev. 1965, 140, A651
43. Hine, N. D. M.; Frensch, K.; Foulkes, W. M. C.; Finnis, M. W. Supercell Size Scaling of Density Functional Theory Formation Energies of Charged Defects Phys. Rev. B 2009, 79, 024112
44. Finnis, M. W.; Lozovoi, A. Y.; Alavi, A. The Oxidation of NiAl: What Can we Learn from Ab-initio Calculations? Annu. Rev. Mater. Res. 2005, 35, 167-207
45. 3(001)(2 × 1) Reconstructions: First-principles Calculations of Surface Energy and Atomic Structure Compared with Scanning Tunneling Microscopy Images Phys. Rev. B 2004, 70, 085415
46. Chase, M. W. Condensed Phase Thermochemistry Data. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology: Gaithersbuig, MD, 2005, http://webbook.nist.gov (accessed June 2, 2014).
47. Dick, B. G.; Overhauser, A. W. Theory of the Dielectric Constants of the Alkali Halide Crystals Phys. Rev. B 1958, 112, 90
48. Mott, M.; Littleton, M. Conduction in Polar Crystals. I. Electrolytic Conduction in Solid Salts Trans. Faraday Soc. 1938, 34, 485-499
49. Gale, J. D.; Rohl, A. The General Lattice Utility Program Mol. Simul. 2003, 29, 291-341
50. Harding, J. H. Computer Simulation of Defects in Ionic Solids Rep. Prog. Phys. 1990, 53, 1403-1466
51. Catlow, C. R. A. Computer Modelling in Inorganic Crystallography; Academic Press: San Diego, USA, 1997.
52. 3 J. Appl. Phys. 2013, 113, 203704
53. 3 J. Chem. Thermodyn. 2011, 43, 51-57
54. Lytle, F. W. X-ray Diffractometry of Low-Temperature Phase Transformations in Strontium Titanate J. Appl. Phys. 1964, 35, 2212
55. Karapet'yants, M. Kh.; Karapet'yants, M. K. Handbook of Thermodynamic Constants of Inorganic and Organic Compounds; Ann Arbor-Humphrey Science Publishers Inc.; Ann Arbor, USA, 1970.
56. Zhang, H.; Bukowinski, M. S. T. Modified Potential-included-breathing Model of Potentials Between Close-shell Ions Phys. Rev. B 1991, 44, 2495
57. 3- x, x = 0.28, 0.17, and 0.08. Crystal Growth, Crystal Structure, Magnetic, and Transport Properties J. Solid State Chem. 1991, 90, 320-330
58. 3 J. Mater. Chem. 1999, 6, 1327-1331
59. El-Mellouhi, F.; Brothers, E. N.; Lucero, M. J.; Scuseria, G. E. J. Phys.: Condens. Matter 2013, 25, 135501
60. 3 Phys. Rev. B 2007, 76, 054104
61. 3:Mn Crystals: New Findings J. Phys.: Conf. Ser. 2007, 93, 012012
62. O Phys. Chem. Chem. Phys. 2003, 5, 2297-2303
63. 3 Phys. Rev. Lett. 1959, 2, 341
64. 3 Nanoparticles Mater. Chem. Phys. 2014, 143, 570-577
65. Shannon, R. D. Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides Acta Crystallogr. 1976, 32, 751-767
66. Dawson, J. A.; Freeman, C. L.; Ben, L.-B.; Harding, J. H.; Sinclair, D. C. An Atomisitc Study into the Defect Chemistry of Hexagonal Barium Titanate J. Appl. Phys. 2011, 109, 084102