Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Spin and molecular electronics in atomically-generated orbital landscapes.
AU - Rocha, A. R.
AU - Garcia Suarez, V.
AU - Bailey, S.
AU - Lambert, C. J.
AU - Sanvito, S.
AU - Ferrer, J.
N1 - Copyright 2006 American Physical Society.
PY - 2006/2/16
Y1 - 2006/2/16
N2 - 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.
AB - 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.
KW - metals
KW - ab initio calculations
KW - Green's function methods
KW - density functional theory
KW - band structure
KW - magnetoelectronics
KW - molecular electronics
U2 - 10.1103/PhysRevB.73.085414
DO - 10.1103/PhysRevB.73.085414
M3 - Journal article
VL - 73
JO - Physical review B
JF - Physical review B
SN - 1098-0121
IS - 8
M1 - 085414
ER -