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McPhase USERS MANUAL
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... in version 4.7...
Index
Contents
How To ... ?
Frequently asked Questions
Introduction
Getting Started ...
The Hamiltonian
Rare Earth Ions
Intermediate Coupling
so1ion (cfield) - a crystal field module for rare earth ions (calculate energy levels, transition matrix elements)
Using so1ion (Cfield) separately
Example - how to evaluate the crystal field of NdCu
using
so1ion
Using so1ion as a module in McPhase and McDisp
mcphas - calculation of thermodynamic properties (Magnetisation, Susceptibility, Specific Heat, Neutron Diffraction, etc.)
Input Files
Starting a simulation
Options for a running simulation
Output Files - mcphas.qvc,phs,sps,mf,fum,j1...,xyt,hkl
mcdiff - calculate and fit magnetic Neutron or Resonant Xray Scattering
How to generate and view a powder diffraction profile
How to calculate only specific reflections, azimuth dependence and fitting of neutron intensities
Formalism I - Resonant Magnetic Xray Scattering Intensity
Formalism II - Neutron Cross section
Going beyond the Dipole Approximation for the Neutron Form factor
mcdisp - the Calculation Program for Magnetic Excitations
Viewing the results of McDisp
Formalism
DMD - formalism
Calculation of the Correlation Function of Physical Observables
Evaluating results - Graphical Visualisation of Spin and Charge Oscillations of Excitations
Application to Neutron scattering
Dipole Approximation
Diffuse Scattering
Powder Neutron Cross Section
Resonant Inelastic X-ray Scattering(RIXS)
Including Quadrupolar and Higher Order Interactions
Setting up mcphas.j and other input files
Option indexexchange in order to shorten notation in mcphas.j
Running McPhase and McDisp
Including Phonons and Crystal-Field Phonon interactions
Using Single Ion Module phonon
Single Ion Modules
Landé Factor
Magnetic Formfactor Coefficients
Debye Waller Factor
Nuclear Neutron Scattering Length
Radial Wavefunction
Radial Matrix Elements
All about Programming External Single Ion Modules
Basic Module Functions
Module Functions for Observables
ic1ion - a module for intermediate coupling
using ic1ion as a stand-alone program to do crystal field calculations
cpic1ion - calculation of the specific heat from ic1ion.out
using ic1ion as a module in mcphas,mcdiff,mcdisp,...
icf1ion - Intermediate Crystal Field module
Formalism
formalism for going beyond the dipolar approximation
Inelastic neutron-scattering from RE ions in a crystal field including damping effects due to the exchange interaction with conduction elecrons
Programs for Graphical display of calculated data
Programs display,displaybubbles ,displaycontour,displaytext and show - graphical display of any xy data such as magnetisation etc.
Programs display_density - display of the charge- spin- moment- current- density of a single ion
Programs display_densities - display of the superstructure and excitations
Program hkl, hkl2d and mcdiff - graphical display of magnetic diffraction intensity
Program phased - graphical display of magnetic phase diagrams
Program felog - display logged free energy for different moment configurations at a temperature/field (linux with pgplot grphic library only)
Searchspace and Simannfit - Fitting Experimental Data
Setting up parameter files for fitting
Telling the fitting program, how to calculate the standard deviation sta which should be minimised
Starting a parameter space search
analysing the results of searchspace
Starting a fit
Stopping a fit/parameter space search
Fitting is an art: some general remarks
Programs for Specific Tasks in the World of McPhase
Programs for Manipulation of Columns and Lines in Data Files
Programs of General Interest
A Kramers Ground State Doublet - single ion module
An Isotropic Spin - single ion module
DyNi
B
C - single ion module
ErNi
B
C - single ion module
Crystal Field and Parameter Conventions
Tesseral Harmonics
Stevens Operators
Symmetry considerations for Crystal Field Parameters
Transforming Crystal Field Parameters by Rotation of the Coordinate System
Magnetic Form factors for Neutrons
Magnetic Form factors for Neutrons
Derivation of the Chargedensity Formula
Solution of the exercises
Installation of the program package
Bibliography
Index
martin rotter 2013-09-19