Efficient linear scaling approach for computing the Kubo Hall conductivity
Ortmann, Frank (Technische Universität Dresden)
Leconte, Nicolas (Institut Català de Nanociència i Nanotecnologia)
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)

Data:	2015
Resum:	We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A time-evolution scheme is employed to evaluate the Hall conductivity σxy using a wave-packet propagation method and a continued fraction expansion for the computation of diagonal and off-diagonal matrix elements of the Green functions. The validity of the method is demonstrated by comparison of results with brute-force diagonalization of the Kubo formula, using (disordered) graphene as the system of study. This approach to mesoscopic system sizes is opening an unprecedented perspective for so-called reverse engineering in which the available experimental transport data are used to get a deeper understanding of the microscopic structure of the samples. Besides, this will not only allow addressing subtle issues in terms of resistance standardization of large-scale materials (such as wafer scale polycrystalline graphene), but will also enable the discovery of new quantum transport phenomena in complex two-dimensional materials, out of reach with classical methods.
Ajuts:	Ministerio de Economía y Competitividad SEV-2013-0295
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Llengua:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Publicat a:	Physical review B : Condensed matter and materials physics, Vol. 91, issue 16 (April 2015) , art. 165117, ISSN 1550-235X

DOI: 10.1103/PhysRevB.91.165117

Postprint 7 p, 503.0 KB

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