The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO3 perovskite bulk and the (001) surface: Ab initio calculations

Ferroelectrics

Volumn 379, Issue 1 PART 2, 2009, Pages 191-198

  Zhukovskii, Y F ^a,b   Kotomin, E A ^a,b,c   Piskunov, S ^a,b,d   Mastrikov, Y A ^a,c   Ellis, D E ^b  

^a UNIVERSITY OF LATVIA   (Latvia)

^b NORTHWESTERN UNIVERSITY   (United States)

^c MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^d UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

ABO3 perovskites; DFT calculations; F center; Low index surfaces

Indexed keywords

AB INITIO CALCULATIONS; BAND GAPS; CHARGE REDISTRIBUTION; CHEMICAL COMPOSITIONS; CUBIC PEROVSKITE; DEFECT ENERGY LEVEL; DEFECT PROPERTY; DFT CALCULATION; EFFECT OF OXYGEN; F CENTERS; HOST MATERIALS; HYBRID DFT; LOCAL LATTICE; LOW-INDEX SURFACES; SUPERCELL CALCULATIONS; TRAPPED ELECTRONS;

COLOR CENTERS; CRYSTAL ATOMIC STRUCTURE; DEFECTS; ELECTRONIC STRUCTURE; FERROELECTRICITY; INTERFACIAL ENERGY; OXIDE MINERALS; OXYGEN; OXYGEN VACANCIES; PEROVSKITE; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

SURFACES;

EID: 77949293835     PISSN: 00150193     EISSN: 15635112     Source Type: Journal    
DOI: 10.1080/00150190902852240     Document Type: Conference Paper

References (24)

1. H.-J. Donnerberg, Atomic simulations of Electro-Optical and Magneto-Optical Materials (Springer Tracts in Modern Physics, Vol. 151; Berlin: Springer, 1999).
2. A. L. Shluger, A. S. Foster, J. L. Gavartin, and P. V. Sushko, Models of defects in wide-gap oxides: Perspective and challenges. In: Nano and Giga Challenges in Microelectronics (Eds. J. Greer and A. Korkin; North Holland: Elsevier, 2003) 151-222.
3. Quantum-Mechanical Ab initio Calculations of the Properties of Crystalline Materials (Ed. C. Pisani; Springer Lecture Notes in Chemistry, Vol. 67; Berlin: Springer, 1996).
4. E. A. Kotomin and A. I. Popov, Radiation-induced point defects in simple oxides. Nucl. Instr. Meth. Phys. Res. B 141, 1-15 (1998).
5. M. V. Ganduglia-Pirovano, A. Hoffmann, and J. Sauer, Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges. Surf. Sci. Reports 62, 219-270 (2007).
6. P. A. Cox, Transition Metal Oxides: an Introduction to their Electronic Structure and Properties (Oxford, UK: Clarendon Press, 1995).
7. W. Hayes and A. M. Stoneham, Defects and Defect Processes in Nonmetallic Solids (2nd Ed., Mineola, NY: Dover Publications Inc., 2004).
8. D. E. Ellis and O. Warschkow, Evolution of classical/quantum methodologies: applications to oxide surfaces and interfaces. Coord. Chem. Rev. 238/239, 31-53 (2003).
9. R. A. Evarestov, Quantum Chemistry of Solids. The LCAO First Principles Treatment of Crystals (Springer Series in Solid State Sciences, Vol. 153; Heidelberg: Springer, 2007).
10. Yu. F. Zhukovskii, E. A. Kotomin, R. A. Evarestov, and D. E. Ellis, Periodic models in quantum chemical simulations of F centers in crystalline metal oxides. Int. J. Quant. Chem. 107, 2956-2985 (2007).
11. R. Dovesi, R. Orlando, C. Roetti, C. Pisani, and V. R. Saunders, The periodic Hartree-Fock method and its implementation in the Crystal code. Phys. Stat. Solidi (b) 217, 63-88 (2000).
12. E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, and G. Borstel, Ab initio modeling of surface structure for SrTiO3 perovskite crystals. Phys. Rev. B 64, 235417(5) (2001).
13. S. Piskunov, E. Heifets, R. I. Eglitis, and G. Borstel, Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study. Comput. Mater. Sci. 29, 165-178 (2004).
14. J. Paier, R. Hirschl, M. Marsman, and G. Kresse, The Perdew-Burke- Ernzerhof exchangecorrelation functional applied to the G2-1 test set using a plane-wave basis set. J. Chem. Phys. 122, 234102(13) (2005).
15. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, Ph. D'Arco, andM. Llunell, CRYSTAL-03 User Manual (University of Turin, 2003).
16. A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648(7) (1993).
17. P. J. Hay andW. R.Wadt, Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J. Chem. Phys. 82, 270-283 (1984).
18. 3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases. Comput. Mater. Sci. 41, 195-201 (2007).
19. 3. Phys. Rev. B 73, 064106(11) (2006).
20. H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188-5192 (1976).
21. G. Gilat, General analytic method of zone integration for joint densities of states in metals. Phys. Rev. B 26, 2243-2246 (1982).
22. G. Kresse and J. Hafner, VASP Guide (University of Vienna, 2003).
23. 3 perovskite (001) surfaces. Surf. Sci. 575, 75-88 (2005).
24. 3: Computer simulations from the first principles. Phys. Chem. Chem. Phys. 10:4258-4263 (2008).