Beruflich Dokumente
Kultur Dokumente
Abstract
The origin of narrow pseudogaps close to the Fermi energy is examined in two model systems: a-AlMn(Si) and
i-AlCuFe (1/1). We show that long-range electronic interferences in the Mn/Fe sub-systems give rise to such narrow
spectral features which are highly important for the electronic transport. Besides the ASA-LMTO and the TB-LMTO
recursion method we employ a cluster-recursion method within the mu$n-tin scattered wave concept which reveals
interference results on arbitrary length scales. We conclude that certain properties of quasicrystals are due to the physics
in chemically de"ned sub-systems. 2000 Elsevier Science B.V. All rights reserved.
0921-4526/00/$ - see front matter 2000 Elsevier Science B.V. All rights reserved.
PII: S 0 9 2 1 - 4 5 2 6 ( 0 0 ) 0 0 4 8 9 - 0
48 H. Solbrig, C.V. Landauro / Physica B 292 (2000) 47}53
Our implementation of the TB-LMTO RM With respect to the scattering in the cluster, late
works with the expanded hamiltonian H"e # patterns are thus very distant from "02. This is the
J
h!hoh# hohoh where the potential parameters physical reason why the continued fraction (3) can
are transferred from the ASA-LMTO. Local atomic be terminated. Note the di!erence from common
environments are terminated at 3. R which in- TB RM which separate the local physics. The
51
cludes about 42 neighbors. For d-type states, 10 C and the C C in (3) can be calculated
LL LL> L>L
recursion steps are considered with the Beer}Petti- from the moments [8], i.e. the chain vectors are
for terminator [15]. More extended recursion does hidden. Terminators are not employed in the cur-
not improve the spectral "ne structure. rent implementation. The moments become large,
As yet, the DOS of QC/AP has not been cal- especially if the linking scheme is ill-de"ned. Poly-
culated by means of MT-SW RM. A possible ver- nomial-based access to the parameters of the con-
sion [8] calculates the partial DOS of the tinued fraction is thus required.
embedded AS (site R), We present DOS curves at the active atoms
which are obtained from the three approaches men-
1 tioned. The "gures are organized as follows: Two
nR (e)"nR (e) 1# Re ¹R R , (1)
J J 2l#1 * * panels on the top show results of the ASA-LMTO
K
(left) and the TB-LMTO RM (right). The panels
from the bare-AS DOS, nR (e), and the diagonal
J arrays below are obtained by means of the MT-SW
back-scattering amplitudes of the environment,
RM. We show the total DOS together with the
¹R "e ERl 1R¸"(I!PF)\P"R¸2e ERl . (2) partial p- and s-DOS curves. Spectral "ne struc-
*R* tures of the ASA-LMTO curves are obviously miss-
¸"(l, m) is the angular momentum. The gR (e) are ing in the TB-LMTO RM. In the array, the panel in
J
the AS scattering phase shifts. F means the bare-AS the nth line of the mth column will be referred to as
scattering matrix of the whole cluster in the P(n, m). Each panel has labels. R10 means that 10
atomic-site angular-momentum representation. recursion levels are included for each partial DOS.
P is the corresponding matrix of the vacuum The other pairs of numbers characterize the linking
propagators. The ¹R R are related to the scatter- schemes. If there is only one pair, such as (5000
Y*Y *
ing-path operator [16]. With C,PF and above 60), a spherical cluster with 5000 atoms
"R¸2,"02 the key inversion problem of multiple about a central atom is considered. Each atom
scattering in (2) can be solved upon three-diagonal- receives waves from its "rst 60 neighbors in this
izing C, cluster. The label (945 above 944) indicates thus
a cluster with 945 atoms where each atom receives
10"(I!C)\C"02 waves from all other atoms. This cluster is com-
1 pletely linked. Two pairs of numbers, such as (600
" above 1000) separated from (4400 above 60), indi-
C C
1!C ! cate that the cluster has again 5000 atoms. How-
1!C !C C /1!C !2
ever, in a central sphere with 600 atoms, each atom
!1. (3) receives waves from its "rst 1000 neighbors in the
cluster while the other 4400 atoms in the shell have
In each case, we have C "0, because propaga- only 60 emitter atoms.
tion guides to other atoms. The matrix C is non-
hermitian which means that a two-sided chain
model is required. In detail, a sequence of non- 3. Extended resonances: a-AlMn(Al)
orthogonal incident-"eld patterns is generated to-
gether with the corresponding dual sequence. The The "rst two panels lines of the array in Fig. 1
nth pattern appears after n scattering-propagation belong to systems where all links between atoms
steps, and it contributes for the "rst time to are considered. P(1,1) resembles the TB-LMTO
¹R R (2) after 2n scattering-propagation steps. RM (top right). There is no spectral structure
* *
50 H. Solbrig, C.V. Landauro / Physica B 292 (2000) 47}53
5. Conclusions
Acknowledgements
[2] J. Hafner, M. Krajc\ mH , Phys. Rev. Lett. 68 (15) (1992) 2321. [12] H. Solbrig, C.V. Landauro, A. LoK ser, in: P. Kramer, H.-R.
[3] T. Fujiwara, T. Mitsui, S. Yamamoto, Phys. Rev. B 53 (6) Trebin, K. Urban (Eds.), Proceedings of Seventh Interna-
(1996) R2910. tional Conference on Quasicrystals, Stuttgart, Germany,
[4] O.K. Andersen, O. Jepsen, Phys. Rev. Lett. 53 (1984) 2571. 1999.
[5] J. Hafner, M. Krajc\ mH , Phys. Rev. B 57 (5) (1998) 2849. [13] C.V. Landauro, H. Solbrig, in: P. Kramer, H.-R. Trebin,
[6] G. Trambly de LaissardieH re, D. Mayou, in: P. Kramer, K. Urban (Eds.), Proceedings of Seventh International
H.-R. Trebin, K. Urban (Eds.), Proceedings of the Seventh Conference on Quasicrystals, Stuttgart, Germany, 1999.
International Conference on Quasicrystals, Stuttgart, Ger- [14] D.J. Chadi, M.L. Cohen, Phys. Rev. B 8 (12) (1973)
many, 1999. 5747.
[7] O.K. Andersen, Phys. Rev. B 12 (1975) 3060. [15] N. Beer, D.G. Pettifor, in: P. Phariseau, W.H. Temmerman
[8] H. Solbrig, Phys. Stat. Sol. b 139 (1987) 223. (Eds.), The Electronic Structure of Complex Systems,
[9] V. Elser, C.L. Henley, Phys. Rev. Lett. 55 (1985) 2883. Plenum Press, New York, 1984, p. 769.
[10] M. Mihalkovic\ , W.-J. Zhu, C.L. Henley, R. Phillips, PRB [16] B.L. Gyor!y, M.J. Stott, Solid State Commun. 9 (1971)
53 (14) (1996) 9002. 613.
[11] Eric Cockayne, Bob Phillips, X.B. Kan, S.C. Moss, J.L. [17] E. MaciaH , in: P. Kramer, H.-R. Trebin, K. Urban (Eds.),
Robertson, T. Ishimasa, M. Mori, J. Non-Cryst. Solids Proceedings of Seventh International Conference on
153}154 (1993) 140. Quasicrystals, Stuttgart, Germany, 1999.