Contents

• How To ... ?
• Frequently asked Questions
• Introduction
• Getting Started ... List of Examples
• The Hamiltonian
  • Rare Earth Ions
  • Intermediate Coupling
  
  
• singleion - a Crystal Field Program for Calculating Energy Levels, Transition Matrix Elements etc.
  • Doing Single Ion Calculations
  • Example - how to evaluate the crystal field of NdCu$_2$ using singleion
  • Using the so1ion 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
  • 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
  
  
• Crystal Field Phonon Interaction
  • Elastic Energy $E_{el}$
  • Mixing term $H_{mix}$
  • The lattice dynamic terms $H_{E}+H_{int}$
  • The total Crystal field Phonon Interaction Hamiltonian
  • Exchange Striction
  • Progam Workflow for calculating Magnetoelastic Effects and the Static Jahn Teller Effect
  • Calculation of the Elastic Constants using makenn
  • Calculation of the Crystal Field Phonon Interaction using a Point Charge Model
  • Setting up a Point Charge Model which yields given Crystal Field Parameters
  • Calculation of the Exchange Striction Parameters using makenn
  • Magnetoelastic Options to mcphas
  • TmCu$_2$ - magnetoelastic effects and Neutron Spectra calculated with CF-phonon interaction
  • Project - Extending McPhase to include Stress tensor
  
  
• 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
  
  
• bfk - Inelastic neutron-scattering from RE ions in a crystal field including damping effects due to the exchange interaction with conduction electrons
• 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
  • Crystal Field Example: Fitting Point Charges to Inverse Susceptibility Data
  
  
• Programs for Specific Tasks in the World of McPhase
• Programs for Manipulation of Columns and Lines in Data Files
• Programs of General Interest
• Module kramer - a Kramers Ground State Doublet Single Ion Module
• Module brillouin - an Isotropic Spin Single Ion Module
• DyNi$_2$B$_2$C - single ion module
• ErNi$_2$B$_2$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- ZK coefficients for Rare Earth Ions
• Derivation of the Chargedensity Formula
• Dynamical Susceptibility and Excitations - Formalism for mcdisp
  • 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
  
  
• Theory for program bfk - Inelastic neutron-scattering from RE ions in a crystal field including damping effects due to the exchange interaction with conduction electrons
• Solution of the exercises
• Unit Conventions in McPhase
• Installation of the program package
• References
• Index
• Shortlist of important Commands and Input Files