TaON surface energetics and optical spectra

Physica Status Solidi - Rapid Research Letters

Volumn 8, Issue 6, 2014, Pages 587-591

  Esch, Tobit R ^a   Vidic, Jandro ^a   Bredow, Thomas ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

Configuration interaction singles calculation; Hybrid density functional theory; Low index surfaces; Optical spectra; TaON

Indexed keywords

ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY;

CONFIGURATION INTERACTION SINGLES; HYBRID DENSITY FUNCTIONAL THEORY; LOW-INDEX SURFACES; OPTICAL SPECTRA; TAON;

ITERATIVE METHODS;

EID: 84902689709     PISSN: 18626254     EISSN: 18626270     Source Type: Journal    
DOI: 10.1002/pssr.201409077     Document Type: Article

References (29)

1. S. Ito, K. R. Thampi, P. Comte, P. Liska, and M. Grätzel, Chem. Commun. 2, 268-270 (2005).
2. M. Hara, T. Takata, J. N. Kondo, and K. Domen, Catalysis Today 90(3), 313-317 (2004).
3. R. Marchand, Y. Laurent, J. Guyader, P. L'Haridon, and P. Verdier, J. Eur. Ceram. Soc. 8(4), 197-213 (1991).
4. K. Miga, K. Stanczyk, C. Sayag, D. Brodzki, and G. Djéga-Mariadassou, J. Catalysis 183(1), 63-68 (1999).
5. G. Hitoki, T. Takata, J. N. Kondo, M. Hara, H. Kobayashi, and K. Domen, Chem. Commun. 16, 1698-1699 (2002).
6. J. Wendel, M. Lerch, and W. Laqua, J. Solid State Chem. 142(1), 163-167 (1999).
7. T. Bredow, M.-W. Lumey, R. Dronskowski, H. Schilling, J. Pickardt, and M. Lerch, Z. Anorg. Allg. Chem. 632(7), 1157-1162 (2006).
8. M.-W. Lumey and R. Dronskowski, Z. Anorg. Allg. Chem. 629(12-13), 2173-2179 (2003).
9. D. Armytage and B. Fender, Acta Cryst. B 30(3), 809-812 (1974).
10. M. Yashima, Y. Lee, and K. Domen, Chem. Mater. 19(3), 588-593 (2007).
11. R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. Saunders, and C. Zicovich-Wilson, Z. Kristallogr. 220, 571-573 (2005).
12. T. Bredow and A. R. Gerson, Phys. Rev. B 61, 5194-5201 (2000).
13. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).
14. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671-6687 (1992).
15. M. F. Peintinger, D. V. Oliveira, and T. Bredow, J. Comput. Chem. 34(6), 451459 (2013).
16. H. Monkhorst and J. Pack, Phys. Rev. B 13(12), 5188-5192 (1976).
17. K. Jug and T. Bredow, in: Methods and Techniques in Computational Chemistry, edited by E. Clementi and G. Corongiu, METECC-95. STEF (1995).
18. B. Ahlswede and K. Jug, J. Comput. Chem. 20(6), 563-571 (1999).
19. B. Ahlswede and K. Jug, J. Comput. Chem. 20(6), 572-578 (1999).
20. T. Bredow and K. Jug, Theor. Chim. Acta 113(1), 1-14 (2005).
21. E. Davidson, J. Comput. Phys. 17, 87-94 (1975).
22. I. Gadaczek, K. Hintze, and T. Bredow, Phys. Chem. Chem. Phys. 14(2), 741-750 (2012).
23. T. Bredow, G. Geudtner, and K. Jug, J. Comput. Chem. 22(1), 89-101 (2000).
24. B. J. Kennedy, A. Prodjosantoso, and C. J. Howard, J. Phys.: Condens. Matter 11(33), 6319 (1999).
25. K. Hagen, C. J. Holwill, D. A. Rice, and J. D. Runnacles, Inorg. Chem. 31(23), 4733-4736 (1992).
26. E. Baerends, O. Gritsenko, and R. Van Meer, Phys. Chem. Chem. Phys. 15(39), 16408-16425 (2013).
27. W.-J. Chun, A. Ishikawa, H. Fujisawa, T. Takata, J. N. Kondo, M. Hara, M. Kawai, Y. Matsumoto, and K. Domen, J. Phys. Chem. B 107(8), 1798-1803 (2003).
28. C. M. Fang, E. Orhan, G. De Wijs, H. Hintzen, R. de Groot, R. Marchand, J.-Y. Saillard et al., J. Mater. Chem. 11(4), 1248-1252 (2001).
29. T. R. Esch, I. Gadaczek, and T. Bredow, Appl. Surf. Sci. 288, 275-287 (2014).