First-principles methodology for quantum transport in multiterminal junctions

Saha, Kamal Krishna; Lu, Wenchang; Bernholc, J.; Meunier, Vincent

doi:10.1063/1.3247880

Cited by 27 publications

(47 citation statements)

References 34 publications

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“…Many of these implementations focus on transport between two-terminal devices, however there has been recent interest and success in developing approaches to simulate multi-terminal devices [23,24].…”

Section: Introductionmentioning

confidence: 99%

Electronic transport calculations in the onetep code: Implementation and applications

Bell

Dubois

Payne

et al. 2015

Computer Physics Communications

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a b s t r a c tWe present an approach for computing Landauer-Büttiker ballistic electronic transport for multi-lead devices containing thousands of atoms. The method is implemented in the onetep linear-scaling densityfunctional theory code and uses matrix elements calculated from first-principles. Using a compact yet accurate basis of atom-centred non-orthogonal generalised Wannier functions that are optimised in situ to their unique local chemical environment, the transmission and related properties of very large systems can be calculated efficiently and accurately. Other key features include the ability to simulate devices with an arbitrary number of leads, to compute eigenchannel decompositions, and to run on highly parallel computer architectures. We demonstrate the scale of the calculations made possible by our approach by applying it to the study of electronic transport between aligned carbon nanotubes, with system sizes up to 2360 atoms for the underlying density-functional theory calculation. As a consequence of our efficient implementation, computing electronic transport from first principles in systems containing thousands of atoms should be considered routine, even on relatively modest computational resources.

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Section: Introductionmentioning

confidence: 99%

Electronic transport calculations in the onetep code: Implementation and applications

Bell

Dubois

Payne

et al. 2015

Computer Physics Communications

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“…We use a recently developed multiterminal formalism 29 and employ self-consistent density functional theory in the context on a nonequilibrium Green's function method. 30,31 We find that the presence of additional terminals leads to new effects, including unexpected quantum interference patterns that can be explored in practical devices and, more notably, the emergence of a strong negative differential resistance ͑NDR͒, which is otherwise not present in the corresponding twoterminal device.…”

Section: Introductionmentioning

confidence: 99%

Electron transport in multiterminal molecular devices: A density functional theory study

Saha

Bernholc

et al. 2010

Phys. Rev. B

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The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and nonequilibrium Keldysh theory. The additional two terminals lead to new properties, including a pronounced negative differential resistance not present in a two-terminal setup, and a pseudogating effect. In general, quantum interference between the four terminals and the central molecule leads to a complex nonlinear behavior of the current, which depends on the alignment of individual molecular states under bias and their coupling to the leads.

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“…In the case of the two-terminal NEGF, the Hamiltonian of the system is infinite dimensional, but it has a block tridiagonal matrix structure which allows for efficient evaluation of the Green's function for each energy point. In the four-terminal case the structure of the Hamiltonian matrix is more complicated 23 and while the matrix is still sparse with nonzero block matrices, the calculation of its inverse is more difficult. The extension to more than four terminals is possible but the calculation becomes even more complex.…”

Section: Introductionmentioning

confidence: 99%

Calculation of electron transport in multiterminal systems using complex absorbing potentials

2011

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A method to calculate the transmission coefficient in multi-terminal systems is presented. By adding a complex absorbing potential to the Hamiltonian of the semi-infinite leads, the problem of inverting an infinite dimensional matrix is transformed into a finite dimensional eigenvalue problem. Using this approach transmission coefficients are calculated for all energies at once. The accuracy of the approach is demonstrated with an analytically solvable model system. Numerical examples of a four-terminal graphene cross junction and six-terminal carbon nanotube junction are presented.2

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First-principles methodology for quantum transport in multiterminal junctions

Cited by 27 publications

References 34 publications

Electronic transport calculations in the onetep code: Implementation and applications

Electronic transport calculations in the onetep code: Implementation and applications

Electron transport in multiterminal molecular devices: A density functional theory study

Calculation of electron transport in multiterminal systems using complex absorbing potentials

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