spinw.fourier method

calculates the Fourier transformation of the Hamiltonian

Syntax

F = fourier(obj,Q,Name,Value)

Description

F = fourier(obj,hkl,Name,Value) calculates the following Fourier sum:

$J(\mathbf{k}) = \sum_{i,j} J_{i,j} * \exp(i \mathbf{k}\cdot \mathbf{d}_{i,j})$

The code is optimised for calculating the sum for large number of wave vectors and alternatively for a large number of $d_{i,j}$ vectors (large system size). The single ion anisotropy is not included in the sum.

Input Arguments

obj

spinw object.

Q

Defines the $Q$ points where the spectra is calculated, in reciprocal lattice units, size is $[3\times n_{Q}]$ . $Q$ can be also defined by several linear scan in reciprocal space. In this case Q is cell type, where each element of the cell defines a point in $Q$ space. Linear scans are assumed between consecutive points. Also the number of $Q$ points can be specified as a last element, it is 100 by defaults.

For example to define a scan along $(h,0,0)$ from $h=0$ to $h=1$ using 200 $Q$ points the following input should be used:

Q = {[0 0 0] [1 0 0]  50}

For symbolic calculation at a general reciprocal space point use sym type input.

For example to calculate the spectrum along $(h,0,0)$ use:

Q = [sym('h') 0 0]

To calculate spectrum at a specific $Q$ point symbolically, e.g. at $(0,1,0)$ use:

Q = sym([0 1 0])

Name-Value Pair Arguments

'extend'

If true, the Fourier transform will be calculated on the magnetic supercell, if false the crystallographic cell will be considered. Default is true.

'isomode'

Defines how Heisenberg/non-Heisenberg Hamiltonians are treated. Can have the following values:

'off' Always output the $[3\times 3]$ form of the Hamiltonian, (default).
'auto' If the Hamiltonian is Heisenberg, only output one of the diagonal values from the $[3\times 3]$ matrices to reduce memory consumption.

'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

res struct type with the following fields:

ft contains the Fourier transform in a matrix with dimensions $[3\times 3\times n_{magExt}\times n_{magExt}\times n_{hkl}]$ or $[1\times 1\times n_{magExt}\times n_{magExt}\times n_{hkl}]$ for Heisenberg and non-Heisenberg Hamiltonians respectively (if isomode is 'auto'). Here $n_{magExt}$ is the number of magnetic atoms in the magnetic cell and $n_{hkl}$ is the number of reciprocal space points.
hkl Matrix with the given reciprocal space points stored in a matrix with dimensions $[3\times n_{hkl}]$ .
isiso True is the output is in Heisenberg mode, when the ft matrix has dimensions of $[1\times 1\times n_{magExt}\times n_{magExt}\times n_{hkl}]$ , otherwise it is false.