Electronic structure of quasicrystals and glasses
作者： Yu. S. Mitrokhin
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摘要: The electronic structure of quasicrystals (Al86Mn14and Al65Cu20Fe15) and glasses (Fe80B20) is calculated by the self-consistent recursion method within TB–LMTO–ASA formalism. tested using comparative calculations body-centered cubic (bcc) iron in real reciprocal spaces. computational technique applied makes it possible to take into account covalent character bonds local environment each atom. does not require translational invariance can be used for any close-packed structures.
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sci-hub.se 参考文章(12)
The electronic structure of complex systems Plenum Press. ,(1984) , 10.1007/978-1-4613-2405-8
David Vanderbilt, Steven G. Louie, Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method Physical Review B. ,vol. 30, pp. 6118- 6130 ,(1984) , 10.1103/PHYSREVB.30.6118
H. J. Nowak, O. K. Andersen, T. Fujiwara, O. Jepsen, P. Vargas, Electronic-structure calculations for amorphous solids using the recursion method and linear muffin-tin orbitals: Application to Fe80B20. Physical Review B. ,vol. 44, pp. 3577- 3598 ,(1991) , 10.1103/PHYSREVB.44.3577
D. Shechtman, I. Blech, D. Gratias, J. W. Cahn, Metallic Phase with Long-Range Orientational Order and No Translational Symmetry Physical Review Letters. ,vol. 53, pp. 1951- 1953 ,(1984) , 10.1103/PHYSREVLETT.53.1951
O. K. Andersen, Z. Pawlowska, O. Jepsen, Illustration of the linear-muffin-tin-orbital tight-binding representation: Compact orbitals and charge density in Si Physical Review B. ,vol. 34, pp. 5253- 5269 ,(1986) , 10.1103/PHYSREVB.34.5253
U von Barth, L Hedin, A local exchange-correlation potential for the spin polarized case. i Journal of Physics C: Solid State Physics. ,vol. 5, pp. 1629- 1642 ,(1972) , 10.1088/0022-3719/5/13/012
C.M.M. Nex, The recursion method: Processing the continued fraction Computer Physics Communications. ,vol. 34, pp. 101- 122 ,(1984) , 10.1016/0010-4655(84)90163-2
Veit Elser, Christopher L. Henley, Crystal and quasicrystal structures in Al-Mn-Si alloys. Physical Review Letters. ,vol. 55, pp. 2883- 2886 ,(1985) , 10.1103/PHYSREVLETT.55.2883
Guy Trambly de Laissardière, Zoltán Dankházi, Esther Belin, Anne Sadoc, Nguyen Manh Duc, Didier Mayou, Michael A. Keegan, Dimitrios A. Papaconstantopoulos, Experimental and theoretical electronic distributions in Al-Cu-based alloys. Physical Review B. ,vol. 51, pp. 14035- 14047 ,(1995) , 10.1103/PHYSREVB.51.14035
O. K. Andersen, O. Jepsen, Explicit, First-Principles Tight-Binding Theory Physical Review Letters. ,vol. 53, pp. 2571- 2574 ,(1984) , 10.1103/PHYSREVLETT.53.2571