How do electrons travel in unusual metallic fluorides of Ag2+?

Physica Status Solidi (B) Basic Research

Volumn 242, Issue 1, 2005, Pages

  Jaroń, Tomasz ^a   Grochala, Wojciech ^a,b   Hoffmann, Roald ^b  

^a UNIVERSITY OF WARSAW   (Poland)

^b Department of Molecular Biology and Genetics   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 12144259241     PISSN: 03701972     EISSN: None     Source Type: Journal    
DOI: 10.1002/pssb.200409074     Document Type: Article

References (11)

1. (a) W. Grochala et al., Angew. Chem. Int. Ed. Engl. 40, 2743 (2001). The record-holding material is the Tl-doped '1223' mercury oxocuprate:
2. (b) P. Dai, B. C. Chakoumakos, G. F. Sun, K. W. Wong, Y. Xin, and D. F. Lu, Physica C 243, 201 (1995).
3. Work function appears to be strongly correlated with super-conductivity, even for "soft" metallic elements, with relatively high lying Fermi levels: J. E. Hirsch, Phys. Rev. B 55, 9007 (1997).
4. W. Grochala et al., phys. stat. sol. (b) 240, R11 (2003).
5. R. H. Odenthal et al., Z. Anorg. Allg. Chem. 407, 151 (1974).
6. W. J. Casteel, Jr. et al., J. Solid State Chem. 96, 84 (1992).
7. 2 (N. M. Harrison, personal communication).
8. R. H. Odenthal et al., Monatsh. Chem. 102, 1340 (1971).
9. z) states.
10. W. Grochala et al., Solid State Commun. 130, 137 (2004).
11. 4. Test calculations for larger values of cut-off and denser k-point grids have confirmed that the parameters used here allow for the correct reproduction of all essential electronic features of both compounds under scrutiny. Our calculations were typically spin-polarized, although did not yield large split of the α and β states. Unit cell dimensions and atomic positions determined from X-ray diffraction (Refs. [5] and [7]) were used here without further optimization.