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  material-interfaces

 

 

 
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www.nextnano.com/documentation/tools/nextnano3/input_syntax/keywords/material-interfaces.html

material-interfaces

To specify additional charges at material interfaces, one has to specify
- material interfaces
- interface state properties.
See also documentation under keyword $interface-states.

!-------------------------------------------------------------------!
$material-interfaces                                       optional !
 interface-number                         integer          required !
 apply-between-material-numbers           integer_array    required !
 state-numbers                            integer_array    required !
$end_material-interfaces                                   optional !
!-------------------------------------------------------------------!

 

Syntax

interface-number               = 1
1,2,...
Dense numbering as usual.

 

apply-between-material-numbers = 3 4
Two integer numbers to refer to interface between geometry clusters, i.e. it contains the material numbers of the adjoining regions.
Is 3 4 equivalent to 4 3 in 1D? This becomes relevant for 2D and 3D simulations.

 

state-numbers                  = 1
Identification numbers of interface states (e.g. fixed charge, trap, k.p interface Hamiltonian or electrolyte) defined under keyword $interface-states.

 

Note:
 interface-number               = 1
 apply-between-material-numbers = integer1 integer2

There can only be one unique interface-number for the the interface between integer1 and integer2.

Example:
 interface-number               = 1
 apply-between-material-numbers = 3 4

 interface-number               = 2
 apply-between-material-numbers = 3 4   ! '3 4' has already been assigned in 'interface-number = 1'
This doesn't make sense!!!