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Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians

Gilman, Yulia and Allen, Philip B. and Tahir-Kheli, Jamil and Goddard, William A., III (2004) Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians. Physical Review B, 70 (22). Art. No. 224201. ISSN 1098-0121.

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We calculate the zero-temperature resistivity of model three-dimensional disordered metals described by tight-binding Hamiltonians. Two different mechanisms of disorder are considered: diagonal disorder (random on-site potentials) and off-diagonal disorder (random hopping integrals). The nonequilibrium Green function formalism provides a Landauer-type formula for the conductance of arbitrary mesoscopic systems. We use this formula to calculate the resistance of finite-size disordered samples of different lengths. The resistance averaged over disorder configurations is linear in sample length and resistivity is found from the coefficient of proportionality. Two structures are considered: (1) a simple cubic lattice with one s-orbital per site, and (2) a simple cubic lattice with two d-orbitals. For small values of the disorder strength, our results agree with those obtained from the Boltzmann equation. Large off-diagonal disorder causes the resistivity to saturate, whereas increasing diagonal disorder causes the resistivity to increase faster than the Boltzmann result. The crossover toward localization starts when the Boltzmann mean free path l relative to the lattice constant a has a value between 0.5 and 2.0 and is strongly model dependent.

Item Type:Article
Additional Information:©2004 The American Physical Society. Received 26 August 2004; published 1 December 2004. Financial support for Y.G. and P.B.A. was provided by NSF (DMR-0089492). Financial support for J.T.K. and W.A.G. was provided by MARCO-FENA and by NSF (DMR-0120967).
Subject Keywords:tight-binding calculations; Green's function methods; mesoscopic systems; Boltzmann equation; localised states; lattice constants; electrical resistivity
Record Number:CaltechAUTHORS:GILprb04
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1856
Deposited By: Tony Diaz
Deposited On:21 Feb 2006
Last Modified:26 Dec 2012 08:46

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