Origin of ferromagnetism in Cs2 AgF4: The importance of Ag-F covalency

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 21, 2006, Pages

  Kasinathan, Deepa ^a   Kyker, A B ^a   Singh, D J ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33745103114     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.214420     Document Type: Article

References (26)

1. R. Hoppe, Angew. Chem., Int. Ed. Engl. ACIEAY 0570-0833 10.1002/anie.198100631 20, 63 (1981).
2. W. Grochala and R. Hoffmann, Angew. Chem., Int. Ed. ACIEF5 1433-7851 10.1002/1521-3773(20010803)40:15<2742::AID-ANIE2742>3.0.CO;2-X 40, 2742 (2001).
3. R.-H. Odenthal, D. Paus, and R. Hoppe, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/zaac.19744070204 407, 144 (1974).
4. W. Grochala and P. P. Edwards, Phys. Status Solidi B PSSBBD 0370-1972 240, R11 (2003).
5. W. E. Pickett, H. Krakauer, R. E. Cohen, and D. J. Singh, Science SCIEAS 0036-8075 255, 46 (1992).
6. T. Jaron, W. Grochala, and R. Hoffmann, Phys. Status Solidi B PSSBBD 0370-1972 242, R1 (2005).
7. W. Grochala, R. G. Egdell, P. P. Edwards, Z. Mazej, and B. Zemva, ChemPhysChem CPCHFT 1439-4235 4, 997 (2003).
8. W. Grochala, A. Porch, and P. P. Edwards, Solid State Commun. SSCOA4 0038-1098 130, 137 (2004).
9. S. E. McLain, D. A. Tennant, J. F. C. Turner, T. Barnes, M. R. Dolgos, Th. Proffen, B. C. Sales, and R. I. Bewley, cond-mat/0509194 (unpublished).
10. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
11. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
12. D. J. Singh and L. Nordstrom, Planewaves, Pseudopotentials and the LAPW Method, 2nd ed. (Springer, Berlin, 2006).
13. D. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.6388 43, 6388 (1991).
14. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, an Augmented Plane Wave + Local Orbitals Program for calculating crystal properties, Karlheinz Schwarz, Technische Universitat Wien, Austria, 2002.
15. E. Sjostedt, L. Nordstrom, and D. J. Singh, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(99)00577-3 114, 15 (2000).
16. A. Kokalj, J. Mol. Graphics Modell. JMGMFI 1093-3263 10.1016/S1093- 3263(99)00028-5 17, 176 (1999).
17. This can be seen for the valence bands in Fig. 2 from the Γ-M and X-P lines; which are along kz in the body centered tetragonal zone. The two-dimensional character is also evident in the Fermi surfaces. The higher lying (mainly Cs) derived states above the gap are more three dimensional in character.
18. Note that although the Ag polarization has more d z2 than d x2 - y2 character, as is evident from the spin-density as well as the band structure and DOS projections, the in-plane F has two Ag neighbors as opposed to one for the apical F, and the bond lengths are also different. These differences apparently compensate each other leading to approximately equal F moments on the two sites.
19. G. L. Krasko, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.8565 36, 8565 (1987).
20. D. J. Singh, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.361618 79, 4818 (1996).
21. I. I. Mazin and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.2556 56, 2556 (1997).
22. I. I. Mazin and D. J. Singh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.733 79, 733 (1997).
23. S. Nakatsuji and Y. Maeno, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.2666 84, 2666 (2000).
24. S. Nakatsuji and Y. Maeno, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.6458 62, 6458 (2000).
25. Z. Fang and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.020509 64, 020509 (R) (2001).
26. M. Cuoco, F. Forte, and C. Noce, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.094428 73, 094428 (2006).