Bonding and physical properties of the scheelite-type materials AgReO4 and NaReO4

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 11, 2003, Pages 1151271-1151279

  Spitaler, J ^a   Ambrosch Draxl, Claudia ^a   Nachbaur, E ^b   Belaj, F ^b   Gomm, H ^a   Netzer, F ^a  

^a UNIVERSITY OF GRAZ   (Austria)

^b UNIVERSITY OF GRAZ   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL BOND; CRYSTAL STRUCTURE; DENSITY; ELECTRONICS; MATERIALS; MATHEMATICAL ANALYSIS; PHYSICAL CHEMISTRY; PRESSURE; STRUCTURE ANALYSIS; VIBRATION; X RAY DIFFRACTION; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 0037542620     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (38)

1. J.E. Mayer, J. Chem. Phys. 1, 327 (1933).
2. L. Pauling, Phys. Today 24, 9 (1971).
3. W.A. Harrison, Electronic Structure and the Properties of Solids (Dover, New York, 1980).
4. E. Aprá, E. Stefanovich, R. Dovesi, and C. Roetti, Chem. Phys. Lett. 186, 329 (1991).
5. F. Kirchhoff, J.M. Holender, and M.J. Gillan, Phys. Rev. B 49, 17 420 (1994).
6. A. Deb and A.K. Chatterjee, J. Phys.: Condens. Matter 10, 11719 (1998).
7. K. Doll and N.M. Harrison, Phys. Rev. B 63, 165410 (2001).
8. K. Fischer, H. Bilz, R. Haberkorn, and W. Weber, Phys. Status Solidi B 54, 285 (1972).
9. W.G. Kleppmann and W. Weber, Phys. Rev. B 20, 1669 (1979).
10. H. Kikuchi, H. Iyetomi, and A. Hasegawa, J. Phys.: Condens. Matter 10, 11 439 (1998).
11. H. Bilz, Cryst. Lattice Defects Amorphous Mater. 12, 31 (1985).
12. M. Bucher, Phys. Rev. B 30, 947 (1984).
13. N.C. Pyper, Philos. Trans. R. Soc. London, Ser. A 320, 107 (1986).
14. M. Bucher, J. Imaging Sci. 34, 89 (1990).
15. P. Blaha, K. Schwarz, and J. Luitz, Computer Code WIEN97 (Technische Universität Wien, Austria, 1999).
16. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
17. P.E. Blöchl, O. Jepsen, and O.K. Anderson, Phys. Rev. B 49, 16223 (1994).
18. G. M. Sheldrick, Computer Code SHELXS-97 (University of Göttingen, Germany, 1997).
19. G. M. Sheldrick, Computer Code SHELXL-97 (University of Göttingen, Germany, 1997).
20. V.K. Kaushik, J. Electron Spectrosc. Relat. Phenom. 56, 402 (1991).
21. T. Hirono, M. Fukuma, and T. Yamada, J. Appl. Phys. 57, 2267 (1985).
22. E.S. Shpiro, V.I. Avaev, G.V. Antoshin, M.A. Ryashentseva, and K.M. Minachev, J. Catal. 55, 402 (1978).
23. R.J. Thorn, K.D. Carlson, G.W. Crabtree, and H.H. Wang, J. Phys. C 18, 5501 (1985).
24. P.H. Citrin and T.D. Thomas, J. Chem. Phys. 57, 4446 (1972). In ionic systems the spacings of energy levels are independent of crystal environment and identical to those of the free ion.
25. A. Atzersdorfer and K.J. Range, Z. Naturforsch., B: Chem. Sci. 50, 1417 (1995).
26. J. Beintema, Z. Kristallogr. 97, 300 (1937).
27. D.Y. Naumov, A.V. Virovets, S.V. Korenev, and A.I. Gubanov, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. C55, IUC9900097 (1999).
28. Typically the crystal volumes are underestimated by a few up to even 15%, whereas the trends in the lattice parameters are usually given reliably; R.O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
29. J.W. Otto, J.K. Vassiliou, R.F. Porter, and A.L. Ruoff, Phys. Rev. B 44, 9223 (1991).
30. J.W. Otto, J.K. Vassiliou, and R.F. Porter, J. Phys. Chem. Solids 53, 631 (1992).
31. Deviations up to 10% can typically still be regarded as reasonable agreement; C. Ambrosch-Draxl et al., Phys. Rev. B 65, 064501 (2002).
32. H. Schlosser, J. Phys. Chem. Solids 53, 855 (1992).
33. D.K. Breitinger, L. Emmert, and W. Kress, Ber. Bunsenges. Phys. Chem. 85, 504 (1981).
34. Y. Abraham, N.A.W. Holzwarth, and R.T. Williams, Phys. Rev. B 62, 1733 (2000).
35. R. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 32, 751 (1976).
36. G.S. Rohrer, Structure and Bonding in Crystalline Materials (Cambridge University Press, Cambridge, London, 2001).
37. N.W. Ashcroft and N.D. Mermin, Solid State Physics (Saunders College Publishing, Forth Worth, 1976).
38. R.A. Johnson, M.T. Rogers, and G.E. Leroi, J. Chem. Phys. 56, 789 (1972).