McPhase is a program package designed to calculate
properties of a magnetic system with localised magnetic moments
given the crystal field and/or the
exchange interaction constants.
For rare earth ions it is based on the standard model
of rare earth magnetism .
The Hamiltonian of the standard model of rare earth magnetism
is described in section 5.
Alternatively, a more complex Hamiltonian can be used which includes
all terms in intermediate coupling - this is important for transition metal
and actinide ions.
For each of the many tasks of the program package separate programs have been written.
Fig. 1 gives an overview of the
tasks of these different modules of the program package.
Structure of the program package showing the tasks of the different modules.
- The best way to start with the program package is probably to get
the program singleion, which is the most important of several
modules used for the calculation of single ion properties (see Section 6).
- This program has been written to calculate the thermodynamic properties.
In order to deal with the pair interactions a
combined mean-field/monte-carlo algorithm is used in module mcphas.
For a given temperature and magnetic field (vector)
several possible magnetic structures are stabilised
by a mean field algorithm and the free energy is
calculated. The initial values for this mean-field procedure are
modified by a Monte Carlo process.
See Section 7 on how to perform such a simulation.
The temperature and magnetic field is varied during the calculation
and thereby it is possible to map out the magnetic phase diagram.
The program produces a plot of the stabilised magnetic
structures and the magnetisation on screen, the
output files contain additional information
such as calculated magnetoelastic and neutron-diffraction
data. As a typical application of mcphas the calculated magnetic
phase diagram of NdCu is shown in fig. 2.
The exchange parameters required for the calculation of such a complex
been determined from the dispersion of magnetic excitations
measured by neutron spectroscopy with moments aligned ferromagnetically
by an external magnetic field. Details are described elsewhere .
- Several graphic programs easy the visualisation of the
calculated data (section 16).
- The program McDiff can be used to calculate the magnetic neutrons
or resonant x-ray diffraction intensities. Note that neutron intensities
can be calculated going beyond the dipolar approximation for the magnetic
- An additional program McDisp can be used to calculate the
dispersion and intensity
of magnetic excitations and diffuse magnetic scattering cross section.
It is based on a mean field- random
phase approximation treatment of the problem (section 9).
- In oder to enable the determination of the parameters of the
magnetic Hamiltonian from experimental data, a fitting tool
Simannfit can be used to fit experimental magnetic structure and excitation
data. This tool is based on the simulated annealing
algorithm  and described in section 17.
Magnetic phase diagram for NdCu for magnetic field along
the orthorhombic -direction. Colours represent the calculated phase
diagram, lines correspond to experimentally determined phase boundaries.
[plot created by program phased]