spinw.gencoupling method

generates bond list

Syntax

gencoupling(obj,Name,Value)

Description

gencoupling(obj,Name,Value) generates all bonds up to a certain length between magnetic atoms. It also groups bonds based either on crystal symmetry (is space group is not $P0$ ) or bond length (with tolDist tolerance) is space group is not defined. Sorting bonds based on length can be forced by setting the forceNoSym parameter to true. To check whether a space group is defined call the spinw.symmetry function.

Warning: This function has to be used after the crystal structure is defined. The spinw.addcoupling function will only work afterwards.

Examples

A triangular lattice is generated using spinw.gencoupling and the spinw.table function lists the 1st, 2nd and 3rd neighbor bonds:

cryst = spinw
cryst.genlattice('lat_const',[3 3 5],'angled',[90 90 120])
cryst.addatom('r',[0 0 0],'S',1)
cryst.gencoupling
cryst.table('bond',1:3)

Output

  7×10 table
    idx    subidx         dl               dr          length     matom1     idx1     matom2     idx2        matrix    
    ___    ______    _____________    _____________    ______    ________    ____    ________    ____    ______________
    1         0     1     0    0     1     0        3     'atom_1'    1       'atom_1'    1       ''    ''    ''
    2         1     0     0    1     0     0        3     'atom_1'    1       'atom_1'    1       ''    ''    ''
    3         1     1     0    1     1     0        3     'atom_1'    1       'atom_1'    1       ''    ''    ''
    1         0     0     1    0     0     1        5     'atom_1'    1       'atom_1'    1       ''    ''    ''
    1         1    -1     0    1    -1     0    5.196     'atom_1'    1       'atom_1'    1       ''    ''    ''
    2         1     2     0    1     2     0    5.196     'atom_1'    1       'atom_1'    1       ''    ''    ''
    3         2     1     0    2     1     0    5.196     'atom_1'    1       'atom_1'    1       ''    ''    ''

Input Arguments

obj: spinw object.

Name-Value Pair Arguments

'forceNoSym'

If true, equivalent bonds are always generated based on bond length with tolDist length tolerance and effectively reducing the bond symmetry to P0. If false symmetry operators will be used if they are given (spinw.symmetry returns true).

'maxDistance'

Maximum bond length that will be stored in the spinw.coupling property in units of Å. Default value is 8.

'maxSym'

Maximum bond length until the symmetry equivalent bonds are generated. It is usefull if long bonds have to be generated for the dipolar interaction, but the symmetry analysis of them is not necessary. Default value is equal to maxDistance.

'tolDist'

Tolerance of distance, within two bonds are considered equivalent, default value is $10^{-3}$ Å. Only used, when no space group is defined.

'dMin'

Minimum bond length, below which an error is triggered. Default value is 0.5 Å.

'fid'

Defines whether to provide text output. The default value is determined by the fid preference stored in swpref. The possible values are:

0 No text output is generated.
1 Text output in the MATLAB Command Window.
fid File ID provided by the fopen command, the output is written into the opened file stream.

Output Arguments

The spinw.coupling field of obj will store the new bond list, while overwriting previous bond list. This will also remove any previous assignment of exchange matrices to bonds.