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Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys.

Bibliographic Details
Main Author: Ekholm, Marcus.
Format: eBook
Language:English
Published: Linköping : Linkopings Universitet, 2012.
Edition:1st ed.
Series:Linköping Studies in Science and Technology. Dissertations Series
Subjects:
Electronic books.
Online Access:Click to View
Table of Contents:
  • Intro
  • I Introduction
  • Computational Materials Science
  • From the beginning
  • Crystal lattice
  • Chemical ordering
  • Phase stability
  • The electron liquid
  • Electron correlations
  • The Fermi surface
  • The quasiparticle picture
  • Magnetism
  • The electron magnetic moment
  • Atomic magnetism
  • Effects of the crystal field
  • Transition metal magnetism
  • Collective electron ferromagnetism
  • Ferromagnetic metals
  • Hyperfine interactions
  • Magnetic order
  • Ferromagnets
  • Antiferromagnets
  • Spin spirals
  • Influence of pressure
  • Finite temperature magnetism
  • Excitations in the ordered regime
  • The paramagnetic state
  • II Methodology
  • An ab initio approach
  • The interacting many-body quantum system
  • The external potential
  • Electron interactions
  • The uniform electron liquid
  • Electronic Structure Calculations
  • Spin Density Functional Theory
  • The Kohn-Sham equations
  • Exchange and correlation approximations
  • Local spin density approximation
  • Generalised gradient approximations
  • Relativistic forms
  • Non-zero temperature
  • Performance of exchange-correlation functionals
  • Equilibrium properties
  • Finite temperature
  • Strong correlations
  • Computational Methods for the Kohn-Sham Equations
  • Hamiltonian-based methods
  • Augmented Plane Waves
  • Projector Augmented Waves
  • Green's function method
  • Exact Muffin-Tin Orbitals
  • Modelling random alloy potentials
  • Special quasirandom structures
  • Coherent Potential Approximation
  • Locally Self-Consistent Green's function method
  • Dynamical Mean Field Theory
  • Quantum impurity model
  • The local Green's function
  • The impurity Green's function
  • Self-consistency cycle
  • LDA+DMFT
  • Model Hamiltonians for finite temperature simulations
  • Statistical simulations of configurations
  • The Heisenberg Hamiltonian
  • Disordered Local Moments.
  • Cluster expansion of configurational energy
  • Screened Generalised Perturbation Method
  • III Discussion
  • Results
  • Fe-Mn
  • Elastic properties FeMn alloys
  • Fe-Ni
  • Influence of the local environment on hyperfine fields
  • Magnetic excitations and chemical phase stability
  • High pressure
  • NiMnSb
  • Stability of (Ni,Mn)MnSb-alloys
  • Conclusions and outlook
  • Units
  • Computational details of unpublished calculations
  • Charge density and DOS
  • Comparing LSDA and PBE for Fe
  • Spin matrices
  • Bibliography
  • Index
  • List of Publications
  • Article I Structural and magnetic ground-state properties of -FeMn alloys from ab initio calculations
  • Article II Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe-Mn alloys
  • Article III Ab initio lattice stability of fcc and hcp Fe-Mn random alloys
  • Article IV The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe-Mn random alloys
  • Article V Elastic properties of fcc Fe-Mn-X (X= Al, Si) alloys studied by theory and experiment
  • Article VI Supercell Calculations of Hyperfine Interactions in Transition Metal Alloys
  • Article VII Importance of Thermally Induced Magnetic Excitations in First-principles Simulations of Elastic Properties of Transition Metal Alloys
  • Article VIII Influence of the Magnetic State on the Chemical Order-DisorderTransition Temperature in Fe-Ni Permalloy
  • Article IX Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition
  • Article X Configurational thermodynamics of Fe-Ni alloys at Earth's core conditions
  • Article XI Energetics and magnetic impact of 3d-metal doping of thehalf-metallic ferromagnet NiMnSb
  • Article XII Ab initio calculations and synthesis of the off-stoichiometric half-Heusler phase Ni1-xMn1+xSb.

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