Rocha, A. R. and Garcia Suarez, V. and Bailey, S. and Lambert, C. J. and Sanvito, S. and Ferrer, J. (2006) Spin and molecular electronics in atomically-generated orbital landscapes. Physical Review B: Condensed Matter and Materials Physics, 73 (8).Full text not available from this repository.
Ab initio computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating I-V characteristics of atomic junctions, which integrates the nonequilibrium Green's function method with density functional theory. This is currently implemented in the package SMEAGOL. The heart of SMEAGOL is our scheme for constructing the surface Green's functions describing the current-voltage probes. It consists of a direct summation of both open and closed scattering channels together with a regularization procedure of the Hamiltonian and provides great improvements over standard recursive methods. In particular it allows us to tackle material systems with complicated electronic structures, such as magnetic transition metals. Here we present a detailed description of SMEAGOL together with an extensive range of applications relevant for the two burgeoning fields of spin and molecular electronics.
|Journal or Publication Title:||Physical Review B: Condensed Matter and Materials Physics|
|Additional Information:||Copyright 2006 American Physical Society.|
|Uncontrolled Keywords:||metals ; ab initio calculations ; Green's function methods ; density functional theory ; band structure ; magnetoelectronics ; molecular electronics|
|Subjects:||Q Science > QC Physics|
|Departments:||Faculty of Science and Technology > Physics|
|Deposited By:||Prof Colin J. Lambert|
|Deposited On:||20 Jun 2007|
|Last Modified:||29 Aug 2012 14:08|
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