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: real = 0.00000000E+000 [hartree]

External electrostatic potential applied to the given contact. [Edit on GitHub]

FERMI_LEVEL: real = 0.00000000E+000 [hartree]

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. [Edit on GitHub]

FERMI_LEVEL_SHIFTED: real = 0.00000000E+000 [hartree]

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. [Edit on GitHub]

FORCE_EVAL_SECTION: integer = 0

Index of the FORCE_EVAL section which will be used for bulk calculation. [Edit on GitHub]

REFINE_FERMI_LEVEL: logical = F

Lone keyword: T

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. [Edit on GitHub]

TEMPERATURE: real = 3.00000000E+002 [K]

Electronic temperature. [Edit on GitHub]