A comparative Ab initio thermodynamic study of oxygen vacancies in ZnO and SrTiO3: Emphasis on phonon contribution

Journal of Physical Chemistry C

Volumn 117, Issue 27, 2013, Pages 13776-13784

  Gryaznov, Denis ^a,b   Blokhin, Evgeny ^a   Sorokine, Alexandre ^b   Kotomin, Eugene A ^a,b   Evarestov, Robert A ^c   Bussmann Holder, Annette ^a   Maier, Joachim ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF LATVIA   (Latvia)

^c ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DEFECTS; ELECTRONIC STRUCTURE; FREE ENERGY; GIBBS FREE ENERGY; II-VI SEMICONDUCTORS; PHONONS; QUANTUM CHEMISTRY; STRONTIUM TITANATES; TEMPERATURE DISTRIBUTION; TITANIUM COMPOUNDS; VACANCIES; ZINC OXIDE;

AB INITIO THERMODYNAMICS; ELECTRON DELOCALIZATION; GIBBS FREE ENERGY OF FORMATION; HYBRID FUNCTIONALS; POLARIZABILITY MODELS; SUPERCELL APPROACH; TEMPERATURE BEHAVIOR; TEMPERATURE DEPENDENCE;

OXYGEN VACANCIES;

EID: 84880162289     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp400609e     Document Type: Article

References (64)

1. Schmidt-Mende, L.; MacManus-Driscoll, J. L. ZnO-Nanosructures, Defects, and Devices Mater. Today 2010, 10 (5) 40-48
2. Lines, M. E.; Glass, A. M. Principles and Applications of Ferroelectrics and Related Materials; Oxford Univ. Press: New York, 1977.
3. Karzel, H.; Potzel, W.; Köfferlein, M.; Schiessl, W.; Steiner, M.; Hiller, U.; Kalvius, G. M.; Mitchell, D. W.; Das, T. P.; Blaha, P. Lattice Dynamics and Hyperfine Interactions in ZnO and ZnSe at High External Pressures Phys. Rev. B 1996, 53, 11425-11438
4. Cao, L.; Sozontov, E.; Zegenhagen, J. Cubic to Tetragonal Phase Transition of SrTiO3 Under Epitaxial Stress: An X-Ray Backscattering Study Phys. Status Solidi A 2000, 181, 387-404
5. Merkle, R.; Maier, J. How Is Oxygen Incorporated into Oxides? A Comprehensive Kineitc Study of a Simple Solid-State Reaction with SrTiO3 as a Model Material Angew. Chem., Int. Ed. 2008, 47, 3874-3894
6. Sunarso, J.; Baumann, S.; Serra, J. M.; Meulenberg, W. A.; Liu, S.; Lin, Y. S.; Diniz da Costa, J. C. Mixed Ionic-electronic Conducting (MIEC) Ceramic-Based Membranes for Oxygen Separation J. Membr. Sci. 2008, 320, 13-41
7. Jannoti, A.; Van de Walle, C. G. Fundamentals of Zinc Oxide as a Semiconductor Rep. Prog. Phys. 2009, 72, 126501
8. Jung, E. S.; Kim, H. S.; Kong, B. H.; Cho, H. K.; Park, N. K.; Lee, H. S. The Effect of Oxygen Content on the Electric Charecteristics of ZnO Phys. Staus. Solidi B 2007, 244 (5) 1553-1559
9. Springer Materials, The Landolt-Börnstein Database (2012).
10. Müller, K. A.; Burkhard, H. SrTiO3: An Intrinsic Quantum Paraelectric below 4 K Phys. Rev. B 1979, 19, 3593-3602
11. Burkhard, H.; Müller, K. A. Evidenz für die Quantenmechanische Unterdrückung der Ferroelektrischen Phasenumwandlung in SrTi03 aus Suszeptibilitäts- und Elektrostriktionsmessungen Helv. Phys. Acta 1976, 49, 725
12. Li, H.-C.; Si, W.; West, A. D.; Xi, X. X. Thickness Dependence of Dielectric Loss in SrTiO3 Thin Films Appl. Phys. Lett. 1998, 73 (4) 464-466
13. 3 Thin Films Nature 2000, 404, 373-376
14. 3 Thin Films with Graded Oxygen Vacancy Concentration Appl. Phys. A: Mater. Sci. Process. 2006, 83, 67-72
15. Zhukovskii, Yu. F.; Kotomin, E. A.; Evarestov, R. A.; Ellis, D. E. Periodic Models in Quantum Chemical Simulations of F Centers in Crystalline Metal Oxides Int. J. Quantum Chem. 2007, 107, 2956-2985
16. 3: LDA+U Study Phys. Rev. Lett. 2007, 98, 115503
17. 3: First-Principles Calculations J. Phys. Soc. Jpn. 2010, 79 (11) 114704
18. 3 Crystal Eur. Phys. J. B 2009, 72, 53-57
19. 3 from First Principes Phys. Rev. B 2012, 85, 174303
20. 3 Phys. Rev. B 2011, 83, 134108
21. 3 Phys. Rev. B 2010, 82, 224301
22. 3 Revisited Using the Projector Augmented Wave Method: Performance of Hybrid and Semilocal Functionals Phys. Rev. B 2008, 78, 104116
23. Jaffe, J. E.; Hess, A. C. Hartree-Fock Study of Phase Changes in ZnO at High Pressure Phys. Rev. B 1993, 48 (11) 7903
24. Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for Mixing Exact Exchange with Density Functional Approximations J. Chem. Phys. 1996, 105, 9982-9985
25. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; er al. CRYSTAL09 User's Manual; University of Torino: 2009.
26. 3 J. Comput. Chem. 2012, 33, 1123-1130
27. Alkauskas, A.; Broqvist, P.; Pasquarello, A. Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem Phys. Rev. Lett. 2008, 101, 046405
28. 3 (Hematite) Phys. Rev. B 1995, 51, 7441
29. Monkhorst, J.; Pack, J. D. Special Points for Brillonin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
30. Ferrero, M.; Rérat, M.; Orlando, R.; Dovesi, R. The Calculation of Static Polarizabilities of 1-3D Periodic Compounds. The Implementation in the CRYSTAL Code J. Comput. Chem. 2008, 29, 1450-1459
31. Evarestov, R. A. Quantum Chemistry of Solids; Springer: Heidelberg, 2013.
32. Heyd, J. Screened Coulomb Hybrid Density Functionals; PhD Thesis, Rice University, 2004.
33. Bokstein, B.; Mendelev, M. I.; Srolovitz, D. J. Thermodynamics and Kinetics in Materials Science: A Short Course; Oxford Univ. Press: New York, 2005.
34. Kotomin, E. A.; Mastrikov, Yu. A.; Heifets, E.; Maier, J. Adsorption of Atomic and Molecular Oxygen on the LaMnO3(001) Surface: Ab Initio Supercell Calculations and Thermodynamics Phys. Chem. Chem. Phys. 2008, 10, 4644-4649
35. Bocharov, D.; Gryaznov, D.; Zhukovskii, Yu. F.; Kotomin, E. A. Ab Initio Modeling of Oxygen Impurity Atom Incorporation into Uranium Mononitride Surface and Sub-surface Vacancies J. Nucl. Mater. 2011, 416, 200-204
36. 3(001) (B = Mn, Fe, Co, and Ni) for Solid Oxide Fuel Cells Phys. Rev. B 2009, 80, 224101
37. Dorado, B.; Freyss, M.; Martin, G. GGA+U Study of the Incorporation of Iodine in Uranium Dioxide Eur. Phys. J. B 2009, 69, 203-209
38. Stoffel, R. P.; Wessel, C.; Lumey, M.; Dronkowski, R. Ab Initio Thermochemistry of Solid-State Materials Angew. Chem., Int. Ed. 2010, 49, 5242-5266
39. Grimvall, G. Thermophysical Properties of Materials; North-Holland: Amsterdam, 1986.
40. Wróbel, J.; Kurzydłowski, K.; Hummer, K.; Kresse, G.; Piechota, J. Calculations of ZnO Properties Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional Phys. Rev. B 2009, 80, 155124
41. Desgreniers, S. High-Density Phases of ZnO: Structural and Compressive Parameters Phys. Rev. B 1998, 58, 14102
42. Serrano, J.; Romero, A. H.; Manjón, F. J.; Lauck, R.; Cardona, M.; Rubio, A. Pressure Dependence of the Lattice Dynamics of ZnO: An Ab Initio Approach Phys. Rev. B 2004, 69, 094306
43. 3 from Transmission and Reflection Measurements J. Appl. Phys. 1996, 80 (9) 5270-5274
44. Ferroelectrics and Related Substances; Hellwege, K. H.; Hellwege, A. M., Eds.; Landolt-Börnstein, New Series, Group III; Springer-Verlag: Berlin, 1969; Vol. 3.
45. Oba, F.; Choi, M.; Togo, A.; Seko, A.; Tanaka, I. Native Defects in Oxide Semiconductors: A Density Functional Approach J. Phys.: Condens. Matter 2010, 22, 384211
46. Zhong, W.; King-Smith, R. D; Vanderbilt, D. Giant LO-TO Splitting in Perovskite Ferroelectrics Phys. Rev. Lett. 1994, 72 (22) 3618-3621
47. 3: Ab Initio and GW Calculations Physica B 2012, 407, 2632-2636
48. Lany, S.; Zunger, A. Accurate Prediction of Defect Properties in Density Functional Supercell Calculations Modell. Simul. Mater. Sci. Eng. 2009, 17, 084002
49. Körner, W.; Elsässer, C. First-Principles Density Functional Study of Dopant Elements at Grain Boundaries in ZnO Phys. Rev. B 2010, 81, 085324
50. Boonchun, A.; Lambrecht, W. R. L. Critical Evaluation of the LDA+U Approach for Band Gap corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study Phys. Status Solidi B 2011, 248 (5) 1043-1051
51. Serrano, J.; Manjón, F. J.; Romero, A. H.; Ivanov, A.; Cardona, M.; Lauck, R.; Bosak, A.; Krisch, M. Phonon Dispersion Relations of Zinc Oxide: Inelastic Neutron Scattering and Ab Initio Calculations Phys. Rev. B 2010, 81, 174304
52. 3 at High Temperatures Phys. Rev. B 1980, 22, 5501-5506
53. 3 Ceramics: Evidence of Polar Grain Boundaries Phys. Rev. B 2001, 64, 184111
54. Stirling, W. G. Neutron Inelastic Scattering Study of the Lattice Dynamics of Strontium Titanate: Harmonic Models J. Phys. C 1972, 5, 2711-2730
55. Yuzyuk, Yu. I. Raman Scattering Spectra of Ceramics, Films, and Superlattices of Ferrelecrtic Perovskites: A Review Phys. Solid State 2012, 54 (5) 1026-1059
56. 3 Perovskite Crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb) Phys. Solid State 2009, 51 (2) 362-372
57. Oba, F.; Togo, A.; Tanaka, I.; Paier, J.; Kresse, G. Defect Energetics in ZnO: A Hybrid Hartree-Fock Density Functional Study Phys. Rev. B 2008, 77, 245202
58. Clark, S. J.; Robertson, J.; Lany, S.; Zunger, A. Intrinsic Defects in ZnO Calculated by Screened Exchange and Hybrid Density Functionals Phys. Rev. B 2010, 81, 115311
59. Bussmann-Holder, A. The Polarizability Model for Ferroelectricity in Perovskite oxides J. Phys.: Condens. Matter. 2012, 24, 273202
60. Bussmann-Holder, A.; Bilz, H.; Benedek, G. Applications of the Polarizability Model to Various Displacive-type Ferrelectric Systems Phys. Rev. B 1989, 39, 9214-9223
61. 3 Phys. Rev. 1969, 177, 858-863
62. Moos, R.; Haerdtl, K. H. Defect Chemistry of Donor-Doped and Undoped Strontium Titanate Ceramics between 1000 and 1400 C J. Am. Ceram. Soc. 1997, 80, 2549-2562
63. Vidya, R.; Ravindran, P.; FjellvaÌŠg, H.; Svensson, B. G.; Monakhov, E.; Ganchenkova, M.; Nieminen, R. M. Energetics of Intrinsic Defects and Their Complexes in ZnO Investigated by Density Functional Theory Phys. Rev. B 2011, 83, 045206
64. Maier, J. Physical Chemistry of Ionic Materials: Ions and Electrons in Solids; Wiley: Chichester, England, 2004.