Rationalization of structures of binary alloys in a real space atomic level perspective

Progress of Theoretical Physics Supplement

Volumn , Issue 138, 2000, Pages 47-59

  Rousseau, Roger ^a   Tse, John S ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034337167     PISSN: 03759687     EISSN: None     Source Type: Journal    
DOI: 10.1143/PTPS.138.47     Document Type: Article

References (34)

1. R. Hoffmann, Solids and Surfaces, A Chemists View of Bonding in Extended Systems (VCH, New York, 1988).
2. D. Pettifor, Bonding and Structure of Molecules and Solids (Clarendon Press, Oxford, 1995).
3. A. P. Sutton, Electronic Structure of Materials (Clarendon Press, Oxford, 1993).
4. V. Heine, in Solid State Physics 35, ed. H. Ehrenreich, F. Seitz and D. Turnbull (Academic, New York, 1980).
5. J. K. Burdett and S. Lee, J. Am. Chem. Soc. 107 (1985), 3050; 107 (1985), 3063.
6. J. K. Burdett and S. Lee, J. Am. Chem. Soc. 107 (1985), 3050; 107 (1985), 3063.
7. S. Lee, Acc. Chem. Res. 24 (1991), 249.
8. S. Lee, J. Am. Chem. Soc. 113 (1991), 101. S. Lee, R. Rousseau and C. Wells, Phys. Rev. B46 (1992), 12121. J. S. Tse, G. Frapper, A. Ker, R. Rousseau and D. D. Klug, Phys. Rev. Lett. 82 (1999), 4472.
9. S. Lee, J. Am. Chem. Soc. 113 (1991), 101. S. Lee, R. Rousseau and C. Wells, Phys. Rev. B46 (1992), 12121. J. S. Tse, G. Frapper, A. Ker, R. Rousseau and D. D. Klug, Phys. Rev. Lett. 82 (1999), 4472.
10. S. Lee, J. Am. Chem. Soc. 113 (1991), 101. S. Lee, R. Rousseau and C. Wells, Phys. Rev. B46 (1992), 12121. J. S. Tse, G. Frapper, A. Ker, R. Rousseau and D. D. Klug, Phys. Rev. Lett. 82 (1999), 4472.
11. R. Podloucky, H. J. F. Jansen, X. Q. Guo and A. J. Freeman, Phys. Rev. B35 (1988), 5478.
12. X.-Q. Guo, R. Podloucky and A. J. Freeman, Phys. Rev. B40 (1989), 2793.
13. K. Masuda-Jindo and K. Terakura, Phys. Rev. B39 (1989), 7590.
14. X.-Q. Guo, R. Podloucky and A. J. Freeman, Phys. Rev. B42 (1990), 10912.
15. X.-Q. Guo, R. Podloucky, J. Xu and A. J. Freeman, Phys. Rev. B41 (1990), 12432.
16. The Vienna Ab Initio Simulation Package (VASP) (G. Kresse and J. Hafner, Phys. Rev. B47 (1993), 55; 49 (1994), 14251; G. Kresse and J. Furthmller, Comput. Mater. Sci., 6 (1995), 15; Phys. Rev. B54 (1996), 11169 was used in the calculations. The core electrons were expanded in an ultrasoft pseudopotentiaal (D. Vanderbelt, Phys. Rev. B41 (1990), 7892 as taken from the database provided with the VASP program. The valence electrons were expanded in a basis of plane waves with a cutoff energy of 130eV. Mesh of k-points corresponding to a Monkhurst Pack of 10 x 10 x 10 was used for BZ integration to insure convergence. Results were obtained both within the local density and generalized gradient approximations to ensure the results were not dependent upon the functional used to describe exchange and correlation.
17. The Vienna Ab Initio Simulation Package (VASP) (G. Kresse and J. Hafner, Phys. Rev. B47 (1993), 55; 49 (1994), 14251; G. Kresse and J. Furthmller, Comput. Mater. Sci., 6 (1995), 15; Phys. Rev. B54 (1996), 11169 was used in the calculations. The core electrons were expanded in an ultrasoft pseudopotentiaal (D. Vanderbelt, Phys. Rev. B41 (1990), 7892 as taken from the database provided with the VASP program. The valence electrons were expanded in a basis of plane waves with a cutoff energy of 130eV. Mesh of k-points corresponding to a Monkhurst Pack of 10 x 10 x 10 was used for BZ integration to insure convergence. Results were obtained both within the local density and generalized gradient approximations to ensure the results were not dependent upon the functional used to describe exchange and correlation.
18. The Vienna Ab Initio Simulation Package (VASP) (G. Kresse and J. Hafner, Phys. Rev. B47 (1993), 55; 49 (1994), 14251; G. Kresse and J. Furthmller, Comput. Mater. Sci., 6 (1995), 15; Phys. Rev. B54 (1996), 11169 was used in the calculations. The core electrons were expanded in an ultrasoft pseudopotentiaal (D. Vanderbelt, Phys. Rev. B41 (1990), 7892 as taken from the database provided with the VASP program. The valence electrons were expanded in a basis of plane waves with a cutoff energy of 130eV. Mesh of k-points corresponding to a Monkhurst Pack of 10 x 10 x 10 was used for BZ integration to insure convergence. Results were obtained both within the local density and generalized gradient approximations to ensure the results were not dependent upon the functional used to describe exchange and correlation.
19. The Vienna Ab Initio Simulation Package (VASP) (G. Kresse and J. Hafner, Phys. Rev. B47 (1993), 55; 49 (1994), 14251; G. Kresse and J. Furthmller, Comput. Mater. Sci., 6 (1995), 15; Phys. Rev. B54 (1996), 11169 was used in the calculations. The core electrons were expanded in an ultrasoft pseudopotentiaal (D. Vanderbelt, Phys. Rev. B41 (1990), 7892 as taken from the database provided with the VASP program. The valence electrons were expanded in a basis of plane waves with a cutoff energy of 130eV. Mesh of k-points corresponding to a Monkhurst Pack of 10 x 10 x 10 was used for BZ integration to insure convergence. Results were obtained both within the local density and generalized gradient approximations to ensure the results were not dependent upon the functional used to describe exchange and correlation.
20. The Vienna Ab Initio Simulation Package (VASP) (G. Kresse and J. Hafner, Phys. Rev. B47 (1993), 55; 49 (1994), 14251; G. Kresse and J. Furthmller, Comput. Mater. Sci., 6 (1995), 15; Phys. Rev. B54 (1996), 11169 was used in the calculations. The core electrons were expanded in an ultrasoft pseudopotentiaal (D. Vanderbelt, Phys. Rev. B41 (1990), 7892 as taken from the database provided with the VASP program. The valence electrons were expanded in a basis of plane waves with a cutoff energy of 130eV. Mesh of k-points corresponding to a Monkhurst Pack of 10 x 10 x 10 was used for BZ integration to insure convergence. Results were obtained both within the local density and generalized gradient approximations to ensure the results were not dependent upon the functional used to describe exchange and correlation.
21. A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92 (1990), 5397.
22. B. Silvi and A. Savin, Nature (London) 371 (1994), 683. A. Savin, R. Nesper, S. Wengert and T. F. Fässler, Angew. Chem. Int. Ed. Engl. 36 (1997), 1808.
23. B. Silvi and A. Savin, Nature (London) 371 (1994), 683. A. Savin, R. Nesper, S. Wengert and T. F. Fässler, Angew. Chem. Int. Ed. Engl. 36 (1997), 1808.
24. Only the Al framework of the alloys is considered in the calculations. The Li atoms are assumed to act as point charges. This assumption has been shown to be a valid description for phase stability of Zintl type phases in Ref. 8). Each Al atom is described by single exponent 3s and 3p Slater orbitals the exponents of which were carefully chosen to match atomic wave functions as obtained from an LDA calculation. We used a mesh of about 1000 k-points over the symmetry inequivalent portion of the BZ to insure convergence of our moments and energies. The second moment for our LiAl phase was used in the scaling procedure.
25. Alloy Phase Diagram, ed. H. Baker (ASM International, 1992), vol. 3, p. 47.
26. 3 (0.43).
27. T. Atou, M. Hasegawa, L. J. Parker and J. V. Badding, J. Am. Chem. Soc. 118 (1996), 12104.
28. 22) In particular, we have used an extensive 120 - 260 k-point mesh in the irreducible wedge of the Brillouin Zone (BZ) in order to achieve convergence in the total electronic energy of better than 0.0001 Ryd with respect to BZ integration.
29. 22) In particular, we have used an extensive 120 - 260 k-point mesh in the irreducible wedge of the Brillouin Zone (BZ) in order to achieve convergence in the total electronic energy of better than 0.0001 Ryd with respect to BZ integration.
30. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
31. J. P. Perdew and Y. Wang, Phys. Rev. B45 (1992), 13244.
32. 24) into a fully quantum mechanical description, and as such is ideal for studying questions of phase stability. In particular we employ a tight binding approach identical to that employed in Refs. 6), 7). The atomic parameters for the Ag atom are adapted from P. Pyykkö and L. L. Lohr Jr., Inorg. Chem. 20 (1981), 1950. Electronic moments of the DOS were compiled from a model with truncated Ag-Ag interactions beyond 6.0Å. We use a rather extensive mesh of 1331 k-points within the symmetry irreducible portion of the BZ to compile our DOS. As a check, we confirmed that the band structure obtained from our tight binding method resembled that obtained from our FLAPW calculations in terms of the shape and number of bands and relative band widths in particular directions in the BZ.
33. L. M. Hoistad and S. Lee, J. Am. Chem. Soc. 113 (1991), 8216.
34. 2 dimers were performed with Gaussian 94 using a STO-3G * basis set.