Syntax

addatom(obj,Name,Value)

Description

addatom(obj,Name,Value) adds a new atom to the list of symmetry inequivalent sites together with its properties, such as position, spin quantum number, form factor, etc.

Examples

To add a magnetic atom with at position and a non-magnetic one at with red and blue color respectively use the following command

crystal = spinw;
crystal.genlattice('lat_const',[4 3 3])
crystal.addatom('r',[0 1/2; 0 0; 0 0],'S',[1 0],'color',{'red' 'blue'})
crystal.plot

Input Arguments

obj
spinw object.

Name-Value Pair Arguments

r
Atomic positions stored in a matrix with dimensions of .
label
Names of the atoms in a cell for plotting and form factor calculations (see magion.dat), e.g. label={'atom1' 'atom2' 'atom3'}. Default value is atomi, where i is the atom index.
S
Spin quantum number stored in a row vector with elements, for non-magnetic atoms set S to zero. If not given the spin quantum number is guessed from the given label of the atom. For example if label is MCr3+ or Cr3+ then the high spin state is assumed for Cr. The spin values for every ion is stored in the magion.dat file. If the atom type is unknown is assumed.
color
RGB color of the atoms for plotting stored in a matrix with dimensions of , where each column describes an RGB color. Each value is between 0 and 255. Default value is the color stored in the atom.dat file. Alternatively a name of the color can be given as a string, for example 'White', for multiple atoms package it into a cell. For the list of colors, see swplot.color or the color.dat file.
ox
Oxidation number given as a double or it will be determined automatically from label. Default value is 0.
occ
Occupancy, given as double. Default value is 1.
formfact
Neutron scattering form factor, given as a row vector with 9 numbers, for details see sw_mff. Also string labels can be used from the magion.dat file.
formfactn
Same as the formfact option.
formfactx
X-ray scattering form factor, given as 9 numbers, for details see sw_cff, also labels can be used from the xrayion.dat file.
Z
Atomic number, given as integer or determined from the atom label automatically. Default value is 113 (Unobtanium).
A
Atomic mass, given as integer. Default is -1 for the natural mixture of isotopes.
bn
Neutron scattering length, given as double. Not implemented yet.
bx
X-ray scattering length.
biso
Isotropic displacement factors in units of Å. Definition is the same as in FullProf, defining the Debye-Waller factor as , which is included in the structure factor as .
update
If true, existing atom with the same label and position as a new one will be updated. Default is true.

Output Arguments

The function modifies the spinw.unit_cell property of the obj spinw object.

See Also

spinw.genlattice | spinw.addmatrix | swplot.color | sw_mff | sw_cff