Insights on the origin of the structural phase transition in BaV 10O 15 from electronic structure calculations and the effect of Ti-doping on its structure and electrical transport properties

Journal of Solid State Chemistry

Volumn 177, Issue 12, 2004, Pages 4516-4527

  Bridges, C A ^a   Greedan, J E ^a   Kleinke, Holger ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b UNIVERSITY OF WATERLOO   (Canada)

Author keywords

Band structure calculations: LMTO, COHP and ICOHP; Electrical conductivity; Magnetic susceptibility; Neutron powder diffraction; Seebeck coefficients; Single crystal X ray diffraction; Variable range hopping

Indexed keywords

CRYSTAL ORBITALS; HAMILTONIAN POPULATION; SEEBECK COEFFICIENTS; STRUCTURAL PHASE TRANSITION;

CHARGE TRANSFER; CHEMICAL BONDS; CRYSTAL STRUCTURE; DOPING (ADDITIVES); ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; HAMILTONIANS; HEAT TREATMENT; MOLECULAR STRUCTURE; PHASE TRANSITIONS; QUENCHING; TITANIUM; TRANSITION METALS;

BARIUM COMPOUNDS;

BARIUM DERIVATIVE; TITANIUM;

ARTICLE; CALCULATION; CELL VOLUME; CHEMICAL BOND; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; CONDUCTANCE; CORRELATION ANALYSIS; CRYSTAL; CRYSTALLOGRAPHY; ELECTRON TRANSPORT; ENERGY; HIGH TEMPERATURE; LOW TEMPERATURE; PHASE TRANSITION; SOLID; STRUCTURE ANALYSIS;

EID: 10644293706     PISSN: 00224596     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jssc.2004.08.044     Document Type: Article

References (28)

1. C.A. Bridges, and J.E. Greedan J. Solid State Chem. 177 2004 1098
2. O.K. Andersen Phys.Rev. B 12 1975 3060
3. G. Liu, and J.E. Greedan J. Solid State Chem. 122 1996 416
4. S.A. Shivashankar, and J.M. Honig Phys. Rev. B 28 1983 5695
5. F.J. Morin Phys. Rev. Lett. 3 1959 34
6. J. Akimoto, Y. Gotoh, M. Sohma, K. Kawaguchi, and Y. Oosawa J. Solid State Chem. 113 1994 384
7. Y. Kanke, F. Izumi, E. Takayama-Muromachi, and K. Kato J. Solid State Chem. 92 1991 261
8. H.L. Skriver The LMTO Method 1984 Springer Berlin, Germany
9. L. Hedin, and B.I. Lundquist J. Phys. 4C 1971 2064
10. P. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev B 49 1994 16223
11. G.M. Sheldrick SHELXL97, Program for the Refinement of Crystal Structures 1997 Univ. of Gottingen Germany
12. G.M. Sheldrick SADABS, Siemens Area Detector Absorption Correction Software 1997 Univ. of Göttingen Germany
13. G. Amow, N.P. Raju, and J.E. Greedan J. Solid State Chem. 155 2000 177
14. R. Dronskowski, and P.E. Blöchl J. Phys. Chem. 97 1993 8617
15. G.A. Landrum, and R. Dronskowski Angew. Chemie Intl. Ed. 39 2000 1560
16. S. Derakhshan, A. Assoud, K.M. Kleinke, E. Dashjav, X. Qiu, S.J.L. Billinge, and H. Kleinke J. Am. Chem. Soc. 126 2004 8295
17. N.F. Mott Conduction in Non-Crystalline Materials 1987 Oxford Press Oxford p. 20ff
18. R.D. Shannon Acta. Crystallogr. A 32 1976 751
19. I.D. Brown, and D. Altermatt Acta. Cryst. B 41 1985 244
20. A.S. Wills, VaList for GSAS, 1998.
21. P. Schiffer, and A.P. Ramirez Comm. Condens. Matter Phys. 10 1996 21
22. Y. Ueda, K. Kosuge, and S. Kachi J. Solid State Chem. 31 1980 171
23. N.F. Mott, and E.A. Davis Electronic Processes in Non-Crystalline Materials 1971 Clarendon Press Oxford p. 42
24. A.L. Efros, B.I. Shklovskii, J. Phys. C: Solid State Phys 8 (1975) L49.
25. R.M. Hill Phys. Stat. Solidi A 35 1976 K29
26. A.G. Zabrodski Sov. Phys. Semicond. 11 1977 345
27. P.M. Chaikin, in: V.Z. Kresin, W.A. Little (Ed.), An introduction to thermopower for those who might want to use it to study organic conductors and superconductors. Organic Superconductors, Interscience Publishers, New York, 1990, pp. 101-115.
28. P.W. Anderson Phys. Rev. 109 1958 1492