SnO2: Bulk and surface simulations by an ab initio numerical local orbitals method

Phase Transitions

Volumn 75, Issue 1-2, 2002, Pages 143-149

  Postnikov, A V ^a   Entel, P ^a   Ordejón, Pablo ^b  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

Density Functional Theory; First principles structure optimization; Surface relaxation

Indexed keywords

COMPUTER SIMULATION; CRYSTAL STRUCTURE; NUMERICAL METHODS; RELAXATION PROCESSES; STOICHIOMETRY;

DENSITY-FUNCTIONAL THEORY; FIRST-PRINCIPLES STRUCTURE OPTIMIZATION; NUMERICAL ESTIMATIONS; SURFACE RELAXATION;

TIN COMPOUNDS;

EID: 33745944387     PISSN: 01411594     EISSN: 10290338     Source Type: Journal    
DOI: 10.1080/01411590290023030     Document Type: Article

References (21)

1. Artacho, E., Sánchez-Portal, D., Ordejón, P., García, A. et al. (1999). Linear-scaling ab-initio calculations for large and complex systems. Physica Status Solidi (b), 215, 809.
2. Blaha, P., Schwarz, K. and Luitz, J. (1997). WIEN97, Vienna University of Technology. Improved and updated Unix version of the original copyrighted WIEN-code, which was published by Blaha, P., Schwarz, K., Sorantin, P. and Trickey, S.B. in Comput. Phys. Commun., 59, 339 (1990).
3. 2 (110). Phys. Rev. B, 47, 6518.
4. 2. Phys. Rev. B, 53, 957.
5. Hazen, R.M. and Finger, L.W. (1981). Bulk moduli and high-pressure crystal structures of rutile-type compounds. J. Phys. Chem. Solids, 42, 143.
6. Louie, S.G., Froyen, S. and Cohen, M.L. (1982). Nonlinear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B, 26, 1738.
7. 2(110) surface. Surf. Sci., 339, 258.
8. Ordejón, P. (2000). Linear scaling ab initio calculations in nanoscale materials with siesta. Physica Status Solidi (b), 217, 335.
9. Ordejón, P., Artacho, E. and Soler, J.M. (1996). Self-consistent order-N density-functional calculations for very large systems. Phys. Rev. B, 53, R10441.
10. Ordejón, P., Drabold, D.A., Martin, R.M. and Grumbach, M.P. (1995). Linear system-size scaling methods for electronic-structure calculations. Phys. Rev. B, 51, 1456.
11. ki-2000 conference "Ab initio (from electronic structure) calculation of complex processes in materials", Schwäbisch Gmünd, Germany, August 22-26, 2000, see 〈www http://psi-k.dl.ac.uk/psi-k2000/〉: Programs and Abstracts, p. 185.
12. 2 under pressure. Eur. Phys. J. B, 13, 679.
13. Peltzer y Blancá, E.L., Svane, A., Christensen, N.E., Rodríguez, CO. et al. (1993). Calculated static and dynamic properties of β-Sn and Sn-O compounds. Phys. Rev. B, 48, 15712.
14. Perdew, J.P. and Wang, Y. (1992). Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B, 45, 13244.
15. Rantala, T.S., Lantto, V. and Rantala, T.T. (1994). A cluster approach for modelling of surface characteristics of stannic oxide. Physica Scripta, T54, 252.
16. 2. Surf. sci., 420, 103.
17. 2 (110) surface. Materials Science in Semiconductor Processing, 3, 103.
18. Sánchez-Portal, D., Ordejón, P., Artacho, E. and Soler, J.M. (1997). Density-functional method for very large systems with LCAO basis sets. Int. J. Quant. Chem., 65, 453.
19. Singh, D.J. (1994). Planewaves, pseudopotentials and the LAPW method. Kluwer, Boston.
20. Troullier, N. and Martins, J.L. (1991). Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B, 43, 1993.
21. Watson, J., Ihokura, K. and Coles, G.S.V. (1993). The tin dioxide gas sensor. Measurement Science & Technology, 4, 711.