Getting Started ... List of Examples

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:

name /	problem	single ion	references
compound		module
bfk	Becker Fulde Keller Theorie for	so1ion	[4],
	CF-conduction electron interaction		App. N
Ce3p_chain_cfphonon	Crystal Field Phonon int. on linear chain,	phonon
	CF striction, theory paper	so1ion
Ce3p_tetragonal_prim	Crystal Field Phonon interaction	phonon
	on primitive lattice, CF magnetostriction	so1ion
CeAl2_cfphonon_cfstr	CeAl$_2$ - Crystal Field phonon int.,	phonon,
	CEF magnetostriction	so1ion
CeCu$_2$	mag phase diagram, fit of dispersive	kramer	[5,6]
	mag. excitations to neutron data
CeCu$_2$Ge$_2$	crystal field - phonon int., Becker & DMD method	phonon, bcfph
CePd$_2$Si$_2$	neutron diffraction going beyond	so1ion	[7]
	dipolar approx for mag. formfactor
CoO	magnetic formfactor - flipping ratios,	ic1ion
	highly inelastic neutron scattering
DyCu$_2$	quadrupolar order and phase diagram	cfield	[8]
DyNi$_2$B$_2$C	magnetic phase diagram, special single	quartett.so
	ion module (quasiquartet)
ErNi$_2$B$_2$C	magnetostriction and phase diagram	cfield	[9]
Gd$_3$GaO$H_{mix}$	pointcharge model for crystal field parameters	pointc
GdNi$_2$B$_2$C	double-q magnetic structure, spin only (L=0)	brillouin	[9,10]
GdRu$_2$Si$_2$	biquadratic interactions - magnetisation, mag. structure	cfield
helix_spinwave	spinwave calculation for a helical magnetic structure	so1ion
Ho$_2$Ti$_2$O$_7$	diffuse magnetic scattering	so1ion	[11]
LaCoO$_3$	spin polarons quasielastic scattering	cluster	[12,13]
La$_2$CoO$_4$	dispersive magnetic excitations / spinwaves	ic1ion	[14]
LuMnO$_3$	magnetic structure and dispersion of excitations	so1ion	[14]
NdBa$_2$Cu$_3$O$_7$	fit of magnetic neutron diffraction	cfield	[7]
	data going beyond dipapprox
NdCu$_2$	crystal field, magnetic structure,	cfield	[15,16,2,17,18]
	phase diagrams, excitations
NiO	INS and RIXS on NiO	so1ion
PrNi$_2$B$_2$C	crystal field - fit to neutrons,cp, susc	cfield	[19]
PrNi$_2$Si$_2$	excitons in an amplitude modulated mag structure	so1ion	[20]
Pr$_3$Pd$T=$Si$H_{mix}$	hyperfine interactions	cluster
PuPd$_3$	susceptibility, heat capacity	ic1ion	[21]
Ru3p_create_sipf	how to create paramters for a sipf file from	simannfit,cowan	[22]
	a Hartree Fock Calculation	RCN36K,RCN2K
TbCu$_2$	magnetic phases with field parallel $a$	cfield
test_cluster	test of a binary cluster of two spins	cluster
testic1ion	Pr$^{3+}$ chargedensity in IC and LS coupling	ic1ion,cfield
tungsten	phonons in tungsten	phonon
UPd$_3$	dispersive CEF excitations, quadrupolar interactions	so1ion	[23]