A useful guider for Transiesta

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A useful guider for Transiesta

© All Rights Reserved

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Pablo Ordejn

Instituto de Ciencia de Materiales de Barcelona - CSIC, , Spain p

Mikroelectronik Centret - Technical Univ. Denmark

Instituto de Ciencia de Materiales de Barcelona - CSIC, Spain

E. Anglada, E. Artacho, A. Garca, J. Gale. J. Junquera, D. Snchez-Portal, J. M. Soler, ....

Outline

1 Electronic transport in the nanoscale: Basic theory 1. 2. Modeling: the challenges and our approach: The problem at equilibrium (zero voltage) Non-equilibrium (finite voltage) 3. Practicalities

L

Scattering in nano-scale systems:

electron-electron interactions phonons impurities, defects elastic scattering by the potential of the contact

d << Lm d

Semiclassical theory breaks down QM solution needed Landauer formulation: Conductance as transmission probability S. Datta, Electronic transport in mesoscopic systems (Cambridge)

E

(x, y) = m (y ) e

ik x x

2k 2 x Em ( (k x ) = m + 2 2m

E +

= eV

2e 2 I = 2e d k f ( k ) v g ( k , i) V N bands (E F ) h BZ i

bands

I 2e 2 G = = N bands = N bands G0 V h

Transmission probability of an incoming electron at energy :

T ( ) =Tr [ t t ] ( )

Current:

transmission matrix:

out = t in

eV

2e 2 I = d (fL ( ) fR ( ))T ( ) h

2e 2 GO = h

Model the molecule-electrode system from first principles: No parameters fitted to the particular system DFT Model a molecule coupled to bulk (infinite) electrodes Electrons out of equilibrium (do not follow the thermal Fermi occupation) Include finite bias voltage/current and determine the potential profile Calculate the conductance (quantum transmission through the molecule) Determine geometry: Relax the atomic positions to an energy minimum

Ballistic conduction: consider only the scattering of the incoming electrons by the potential created by the contact

Effects not described: inelastic scattering electron-electron interactions (Coulomb blockade) phonons h ( (current-induced ti d d phonon h excitations) it ti )

Many y interacting-electrons g problem mapped p pp to a one particle problem in an external effective potential (Hohemberg-Kohn, Kohn-Sham)

Charge density as basic variable:

Veff =Veff [ ( r )]

Self-consistency: Ground G d state t t th theory:

Veff

VXC

SIESTA

Soler, Artacho, Gale, Garca, Junquera, Ordejn and Snchez-Portal J. Phys.: Cond. Matt. 14, 2745 (2002) Self consistent DFT code (LDA, GGA, LSD) Self-consistent Pseudopotentials (Kleinman-Bylander) LCAO approximation: B i set: Basis t Confined Numerical Atomic Orbitals Sankeys fireballs

(r )

Order N methodology (in the calculation and the solution of the Order-N DFT Hamiltonian)

TRANSIESTA

Implementation of non-equilibrium electronic transport in SIESTA Atomistic description (both contact and electrodes) Infinite electrodes Electrons out of equilibrium Include finite bias and determine the potential profile Calculates the conductance (both linear and non non-linear) linear) Forces and geometry Brandbyge, Mozos, Ordejn, Taylor and Stokbro Phys. Rev. B. 65, 165401 (2002) Mozos, Ordejn Mozos Ordejn, Brandbyge Brandbyge, Taylor and Stokbro Nanotechnology 13, 346 (2002)

Challenge:

Coupling the finite contact to infinite electrodes

Solution:

Greens Functions

G (z ) = (z - H )1 1 ( ) = Im G ( + i )

(r ) =

d ( ) nF ( F ) (r ) (r )

L

Contact:

G ( ) = ( H ) =

1

... -VL

-V VCR - HR -VR

-VR+ ...

Contains the molecule, and part of the Right and Left electrodes Sufficiently large to include the screening

B L

R B

H L L VLC V G ( ) = HC CL VRC

VCR HR R

Lopez-Sancho et al. J. Phys. F 14, 1205 (1984)

Bulk Greens functions and self-energies (unit cell calculation) Hamiltonian of the Contact region:

SCF PBC

Solution of GFs equations (r) Landauer-Bttiker: transmission probability:

T ( ) =Tr t t ( )

1/2

[ ]

t ( ) = (Im [ R ( )])

1/2

G ( )

(Im [L ( )])

L

L

2 add additional to a p problems: ob e s

Non-equilibrium situation: current flow two different chemical potentials Electrostatic potential with boundary conditions

C

e-

R

R

Scattering states (from the left) Lippmann-Schwinger Lippmann Schwinger Eqs.: Non-equilibrium Density Matrix:

l = lo + G (o ) VL lo

D = d [ L ( ) nF ( L ) + R ( ) nF ( R )]

1 ( ) = ( G ( + i ) Im [ L ( + i )]G t ( + i ))

L

Electrostatic Potential

Given (r), VH(r) is determined except up to a linear term:

VH (r ) = (r ) + a r + b

+V/2

Au 12 au

P i Poissons equation ti a and b: determined imposing BC: the shift V between electrodes ( (r) ) computed p using g FFTs Linear term:

-V/2

Au

V L

L z 2

3. TranSIESTA Practicalities

3 Step process:

1. SIESTA calculation of the bulk electrodes, to get H, , and Self-energies Self energies 2. SIESTA calculation for the open system reads the electrode data builds H from solves the open problem using Greens Functions (TranSIESTA) builds b ild new 3. Postprocessing: compute T(E), I, ...

VCR HR R

Supercell - PBC

H, DM fixed to bulk in L and R DM computed in C from Greens functions HC, VLC and VCR computed in a supercell approach (with potential ramp) B (buffer) does not enter directly in the calculation (only in the SC calc. for VHartree)

Contour integration g

Contour Integration

SolutionMethod Transiesta

TS.BufferAtomsRight 0

# TBT OPTIONS TS.TBT.Emin -5.5 eV TS TBT Emax +0 TS.TBT.Emax +0.5 5 eV TS.TBT.NPoints 100 TS.TBT.NEigen 3

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