Examples

For user's convenience, input files for five examples can be found in 'work/negf_example' as follows:

• Carbon chain under zero bias voltage

  Step 1: Lead-Chain.dat
  Step 2: NEGF-Chain.dat

• Graphene sheet under zero bias voltage

  Step 1: Lead-Graphene.dat
  Step 2: NEGF-Graphene.dat

• 8-zigzag graphene nanoribbon with an antiferromagnetic junction under a finite bias voltage of 0.3 V

  Step 1: Lead-L-8ZGNR.dat, Lead-R-8ZGNR.dat
  Step 2: NEGF-8ZGNR-0.3.dat

• 8-zigzag graphene nanoribbon with a non-collinear magnetic junction under zero bias

  Step 1: Lead-L-8ZGNR-NC.dat, Lead-R-8ZGNR-NC.dat
  Step 2: NEGF-8ZGNR-NC.dat

• Gold chain by NEGF coupled with NC-DFT under zero bias

  Step 1: Lead-Au-Chain-NC.dat
  Step 2: NEGF-Au-Chain-NC.dat