Transport properties of random and nonrandom substitutionally disordered alloys. I. Exact numerical calculation of the ac conductivity

M. Hwang, A. Gonis, Arthur J Freeman

Research output: Contribution to journalArticle

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Abstract

Results of exact computer simulations for the zero-temperature ac conductivity of one-dimensional substitutionally disordered alloys are reported. These results are obtained by (i) solving for the eigenvalues and eigenvectors of a Hamiltonian associated with a specific configuration of 500 atoms on a linear chain, (ii) evaluating the ac conductivity of this configuration by using the Kubo-Greenwood formula, and (iii) averaging the resulting conductivities over 20 to 50 different configurations (the number of configurations depends on the type of disorder). In all cases convergence (i.e., a stable result) was obtained and confirmed by another independent approach (the recursive method). For not too weak disorder (defined precisely in the text), these results exhibit a great deal of fine structure that includes high peaks and gaps where the conductivity vanishes. These features are reminiscent of, and are correlated with, the similar kind of behavior of the densities of states of one-dimensional substitutionally disordered alloys. Thus we find that the fine structure in the ac-conductivity spectra of one-dimensional systems provides a rigorous testing ground for judging the validity of analytic theories for calculating the transport properties of substitutionally disordered systems.

Original languageEnglish
Pages (from-to)8974-8984
Number of pages11
JournalPhysical Review B
Volume35
Issue number17
DOIs
Publication statusPublished - 1987

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Transport properties
transport properties
conductivity
Hamiltonians
configurations
Eigenvalues and eigenfunctions
fine structure
disorders
Atoms
Computer simulation
Testing
eigenvectors
eigenvalues
computerized simulation
Temperature
atoms
temperature

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Transport properties of random and nonrandom substitutionally disordered alloys. I. Exact numerical calculation of the ac conductivity. / Hwang, M.; Gonis, A.; Freeman, Arthur J.

In: Physical Review B, Vol. 35, No. 17, 1987, p. 8974-8984.

Research output: Contribution to journalArticle

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