Calcium filled skutterudites CaxCo4Sb12: Effect of the computational approach on the ab-initio modeled electronic transport properties

Journal of Physics: Conference Series

Volumn 117, Issue 1, 2008, Pages

  Cenedese, Simone ^a   Bertini, Luca ^b   Gatti, Carlo ^a  

^a CNR   (Italy)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 50849127141     PISSN: 17426588     EISSN: 17426596     Source Type: Conference Proceeding    
DOI: 10.1088/1742-6596/117/1/012010     Document Type: Conference Paper

References (32)

1. Blake N P, Latturner S, Bryan D, Stucky G D and Metiu H 2001 J. Chem. Phys. 115 8060
2. Scheidemantel T J, Ambrosch-Draxl C, Thonhauser T, Badding J V and Sofo J O 2003 Phys. Rev. B 68 125210
3. Bertini L and Gatti C 2004 J. Chem. Phys. 121 8983
4. Madsen GKH, Schwarz K, Blaha P and Singh D J 2003 Phys. Rev. B 68 125212
5. Elliot S 1998 The Physics and Chemistry of Solids (New York: Wiley-Interscience)
6. Puyet M, Lenoir B, Dauscher A, Dehmas M, Stiewe C and Müller E 2004 J. Appl. Phys. 95 4852
7. Puyet M, Lenoir B, Dauscher A, Weisbecker P and Clarke S J 2004 J. Solid State Chem. 177 2138
8. Saunders V R, Dovesi R, Roetti C, Orlando R, Zicovich-Wilson C M, Harrison N M, Doll K, Civalleri B, Bush I J, D'Arco Ph, Llunell M 2003 CRYSTAL2003, User's Manual, (Torino: University of Torino)
9. Wadt W R and Hay P J 1985 J. Chem. Phys. 82 284;
10. Hay P J and Wadt W R 1985 J. Chem. Phys. 82 299
11. Bader RFW 1990 Atoms in Molecules: a Quantum Theory (Int. Ser. of monographs on chemistry 22) (Oxford University Press)
12. Gatti C 1999 TOPOND-98: an electron density topological program for systems periodic in N (N=0-3) dimensions, User's Manual (Milano: CNR-ISTM)
13. Bertini L and Gatti C 2003 unpublished
14. Saunders V R, Dovesi R, Roetti C, Causa M, Harrison N M, Orlando R and Zicovich-Wilson C M 1998 CRYSTAL98, User's Manual (Torino: University of Torino)
15. 3, N=40 has been adopted
16. Möllnitz L, Blake N P and Metiu H 2002 J. Chem. Phys. 117 1302
17. Becke A D 1993 J. Chem. Phys. 98 5648
18. Perdew J P and Wang Y 1989 Phys. Rev. B 40 3399
19. Ca, 5: α = 0.035, p: α = 0.0263; Co, s: α = 0.0375, p: α = 0.0230
20. Since the Ca 4p states lie at a very high energy with respect to the 4s, only one and two valence p basis functions for Ca were included in the DZ-like and in the TZ basis sets, respectively
21. The outermost ns and np gaussian functions were removed but retaining a double-ζ contraction scheme
22. http://www.emsl.pnl. gov:2080/forms/basisform.html
23. Anno H, Matsubara K, Caillat T and Fleurial J P 2000 Phys. Rev. B 62 10737
24. 2 orbitals
25. Kurmaev E Z, Moewes A, Shein I R, Finkelstein L D, Ivanovskii A L and Anno H 2004 J. Phys. Condens. Matter 16 979
26. Partik M and Lutz H D 1999 Phys. Chem. Minerals 27 41
27. The 69-th band's Mulliken Population of the 45 orbital amounts to 0.17 e", which is about one order of magnitude higher than that of 4p (and of 3d orbitais, when present).
28. 4h symmetry when 2·(y+z)=1, with.y and z being the two free fractional coordinates of the Sb atom.
29. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785.
30. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3 865
31. Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
32. Chen L D, Kawahara T, Tang X F, Goto T, Hirai T, Dyck J S, Chen W and Uher C 2001 J. Appl. Phys. 90 1864