Getting Started ...

First some important notes .... this manual does neither give an introduction into the theory of magnetism nor a description of the experimental techniques. In order to use the program successfully, some basic knowledge of crystal field theory and the mean field approximation is required, see for instance [1]. In order to compare the output of the calculation with experimental data, it is recommended to be familiar with experimental techniques used in the investigation of magnetic properties such as magnetisation, susceptibility, specific heat, magnetostriction measurements and neutron scattering.

Using McPhase for the first time, the reader should

• rush into the program and test that it functions correctly on his system by starting the demos ( type cd demo and then run 01_demo_crystal_fields.bat, 02_demo_mcphas_I_NdCu2.bat, etc.).
• learn about some special features and basic functions of the program package by doing the tutorial in directory tutorial
• look at the example calculations in directory examples. These examples cover a large variety of problems, which the program package may be applied to (see table 1). In addition, this directory contains a large number of single ion property files which will be useful for setting up numerical calculations for a specific system.
• with the help of this manual, which contains also some exercises the user is advised to learn about all details required to do a successful simulation of atomic magnetic properties and set up calculations, which hopefully will be useful to interpret a large variety of experimental data.

Table 1: Description of the example calculations, which come along with the program package McPhase in directory examples:

compound	problem	single ion	references
		module
CeCu	mag phase diagram, fit of dispersive mag. excitations to neutron data	kramer	[4,5]
CePdSi	neutron diffraction going beyond dipolar approx for mag. formfactor	so1ion	[6]
CoO	magnetic formfactor - flipping ratios and highly inelastic neutron scattering	ic1ion
DyCu	quadrupolar order and phase diagram	cfield	[7]
DyNiBC	magnetic phase diagram, special single ion module (quasiquartet)	quartett.so
ErNiBC	magnetostriction and phase diagram	cfield	[8]
GdGaO	pointcharge model calculation of crystal field parameters
GdNiBC	magnetostriction and phase diagram, spin only (L=0)	brillouin	[8]
GdRuSi	biquadratic interactions - magnetisation, magnetic structure	cfield
helix_spinwave	spinwave calculation for a helical magnetic structure	so1ion
HoTiO	diffuse magnetic scattering	so1ion	[9]
LaSrCoO	spin polarons quasielastic scattering	cluster	[10,11]
LaCoO	dispersive magnetic excitations / spinwaves	ic1ion	[12]
LuMnO	magnetic structure and dispersion of excitations	so1ion	[12]
NdBaCuO	fit of magnetic neutron diffraction data going beyond dipapprox	cfield	[6]
NdCu	crystal field, magnetic structure, phase diagrams, excitations	cfield	[13,14,2,15,16]
NiO	INS and RIXS on NiO	so1ion
PrNiBC	crystal field - fit to neutrons,cp, susc	cfield	[17]
PrNiSi	excitons in an amplitude modulated mag structure	so1ion	[18]
PrPdSi	hyperfine interactions	cluster
PuPd	susceptibility, heat capacity	ic1ion	[19]
TbCu	magnetic phases with field parallel	cfield
testic1ion	Pr chargedensity in IC and LS coupling	ic1ion,cfield
tungsten_phonons	phonons in tungsten	phonon
UPd	dispersive CEF excitations, quadrupolar interactions	so1ion	[20]

Some publications referencing Mcstas: [21,15,16,22,23,24,25,26,18,12,6,17,4]