CONTACT

Section can be repeated.

Section defining the contact region of NEGF setup. [Edit on GitHub]

Subsections

• BULK_REGION
• PRINT
• RESTART
• SCREENING_REGION

Keywords

• ELECTRIC_POTENTIAL

• FERMI_LEVEL

• FERMI_LEVEL_SHIFTED

• FORCE_EVAL_SECTION

• REFINE_FERMI_LEVEL

• TEMPERATURE

Keyword descriptions

ELECTRIC_POTENTIAL

Type: real
Default: 0.00000000E+000 [hartree]

Description: External electrostatic potential applied to the given contact.

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FERMI_LEVEL

Type: real
Default: 0.00000000E+000 [hartree]

Description: Contact Fermi level at the given temperature. If this keyword is not given explicitly, the Fermi level will be automatically computed prior the actual NEGF calculation.

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FERMI_LEVEL_SHIFTED

Type: real
Default: 0.00000000E+000 [hartree]

Description: Used to shift the zero-energy level of an electrode to the common zero-energy level. If this keyword is specified, the Fermi level, calculated by standard DFT or NEGF (using the REFINE_FERMI_LEVEL keyword), or previously specified using the FERMI_LEVEL keyword, is changed to this value. All diagonal elements of the Hamiltonian are shifted accordingly.

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FORCE_EVAL_SECTION

Type: integer
Default: 0

Description: Index of the FORCE_EVAL section which will be used for bulk calculation.

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REFINE_FERMI_LEVEL

Type: logical
Default: F
Lone keyword: T

Description: Compute the Fermi level using the value from the FERMI_LEVEL keyword as a starting point. By default the Fermi level is computed only when the keyword FERMI_LEVEL is not given explicitly.

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TEMPERATURE

Type: real
Default: 3.00000000E+002 [K]

Description: Electronic temperature.

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