Cooperative Jahn-Teller distortion leading to the spin-1/2 uniform antiferromagnetic chains in triclinic perovskites AgCuF3 and NaCuF3

Solid State Sciences

Volumn 12, Issue 5, 2010, Pages 680-684

  Tong, J ^a   Lee, C ^b   Whangbo, M H ^b   Kremer, R K ^a   Simon, A ^a   Kohler J ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

Cooperative Jahn Teller distortion; Fluoride; Heisenberg chain; Magnetism; Perovskite

Indexed keywords

ANTIFERROMAGNETIC CHAIN; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; FLUORIDE; HEISENBERG; HEISENBERG CHAIN; HEISENBERG CHAINS; ISOSTRUCTURAL; JAHN TELLER DISTORTIONS; MAPPING ANALYSIS; POLYCRYSTALLINE SAMPLES; POWDER X RAY DIFFRACTION; RELATIVE STRENGTH; SPIN DIMER ANALYSIS; SPIN EXCHANGES; SPIN-EXCHANGE INTERACTION; TIGHT-BINDING CALCULATIONS;

ANTIFERROMAGNETIC MATERIALS; ANTIFERROMAGNETISM; MAGNETIC SUSCEPTIBILITY; OXIDE MINERALS; PEROVSKITE; SOLID STATE REACTIONS; X RAY DIFFRACTION;

SPIN DYNAMICS;

EID: 77951126079     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2009.02.028     Document Type: Article

References (36)

1. Tressaud A., de Pape R., Portier J., and Hagenmüller P. C.R. Seances Acad. Sci. Ser. C (1968) 266
2. Pompa F., and Siciliano F. Ric. Sci. 39 (1969) 21
3. Ratuszna A., Majewska K., and Lis T. Acta Crystallogr. C 45 (1989) 548
4. Benner G., and Hoppe R. J. Fluor. Chem. 46 (1990) 283
5. Ruedorff W., and Babel D. Naturwissenschaften 49 (1962) 230
6. Pompa F., and Siciliano F. Ric. Sci. 39 (1969) 370
7. Luetgert B., and Babel D. Z. Anorg. Allg. Chem. 616 (1992) 133
8. Ruedorff W., Kaendler J., and Babel D. Z. Anorg. Allg. Chem. 317 (1962) 261
9. Hidaka M., and Ono M. J. Phys. Soc. Jpn. 43 (1977) 258
10. Simanov Y., Batsanova L., and Kovba L. Zh. Neorg. Khim. 2 (1957) 2410
11. Friedman Z., Melamud M., Makovsky J., and Shaked H. Phys. Rev. B 2 (1970) 179
12. Epstein A., Makovsky J., Melamud M., and Shaked H. Phys. Rev. 174 (1968) 560
13. Teaney D.T., Blackbum J.S., and Stevenson R.W. Bull. Am. Phys. Soc. 7 (1962) 201
14. Kaiser V., Otto M., Binder F., and Babel D. Z. Anorg. Allg. Chem. 585 (1990) 93
15. Portier J., Tressaud A., and Dupin J. C.R. Acad. Sci. Paris 270 (1970) 216
16. de Kozak A., Samouël M., Renaudin J., and Ferey G. Eur. J. Solid State Inorg. Chem. 25 (1988) 15
17. Altomare A., Burla M., Camalli M., Carroccini B., Cascarano G., Giacovazzo C., Guagliardi A., Moliterni A., Polidori G., and Rizzi R. J. Appl. Crystallogr. 32 (1999) 115
18. Sheldrick G.M. SHELXL-97: Program for the Refinement of Crystal Structures (1997), University of Göttingen, Germany
19. Farrugia L. J. Appl. Crystallogr. 32 (1999) 837
20. Johnston D.C., Kremer R.K., Troyer M., Wang X., Klümper A., Bud'ko S.L., Panchula A.F., and Canfield P. Phys. Rev. B 61 (2000) 9558
21. Whangbo M.-H., Koo H.-J., and Dai D. J. Solid State Chem. 176 (2003) 417
22. Whangbo M.-H., Dai D., and Koo H.-J. Solid State Sci. 7 (2005) 827
23. Hoffmann R. J. Chem. Phys. 39 (1963) 1397
24. Our calculations were carried out by employing the SAMOA (Structure and Molecular Orbital Analyzer) program package (this program can be downloaded free of charge from the website, http://chvamw.chem.ncsu.edu/).
25. Noodleman L. J. Chem. Phys. 74 (1981) 5737
26. Dai D., and Whangbo M.-H. J. Chem. Phys. 114 (2001) 2887
27. Dai D., and Whangbo M.-H. J. Chem. Phys. 118 (2003) 29
28. Illas F., Moreira I.d.P.R., de Graaf C., and Barone V. Theor. Chem. Acc. 104 (2000) 265 and references cited therein
29. Hay P.J., Thibeault J.C., and Hoffmann R. J. Am. Chem. Soc. 97 (1975) 4884
30. Clementi E., and Roetti C. Atomic Data Nuclear Data Tables 14 (1974) 177
31. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
32. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
33. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
34. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
35. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., and Sutton A.P. Phys. Rev. B 57 (1998) 1505
36. Ammeter J., Bürgi H.-B., Thibeault J., and Hoffmann R. J. Am. Chem. Soc. 100 (1978) 3686