دانلود کتاب Theoretical Materials Science

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Foreword
Introductory Remarks
Literature for This Lecture
Symbols and Terms Used in This Lecture
Atomic Units
Introduction
Many-Body Hamilton Operator
Separation of Dynamics of Electrons and Nuclei
Adiabatic Approximation or Born-Oppenheimer Approximation
Static Approximation
Examples
Structure, Lattice Constant, and Elastic Properties of Perfect Crystals
Lattice Waves (Phonons)
The Ewald Method
Some Definitions and Reminders, incl. Fermi Statistics of Electrons
Statistical Mechanics
Fermi Statistics of the Electrons
Some Definitions
Electron-Electron Interaction
Electron-Electron Interaction
Hartree Approximation
Hartree-Fock Approximation
Exchange Interaction
Koopmans\' Theorem
The X Method
Thomas-Fermi Theory and the Concept of Screening
Density-Functional Theory
Meaning of the Kohn-Sham Single-Particle Energies i
Spin Polarization
Two Examples
Summary (Electron-Electron Interaction)
Lattice Periodicity
Lattice Periodicity
The Bloch Theorem
The Reciprocal Lattice
The Band Structure of the Electrons
Introduction
What Can We Learn from a Band Structure?
General Properties of n(k)
Continuity of n(k) and Meaning of the First and Second Derivatives of n(k)
Time Reversal Symmetry
The Fermi Surface
The LCAO (linear combination of atomic orbitals) Method
Band Structure and Analysis of the Contributions to Chemical Bonding
The Density of States, N()
Other Methods for Solving the Kohn-Sham Equations of Periodic Crystals
The Pseudopotential Method
APW and LAPW
KKR, LMTO, and ASW
Many-Body Perturbation Theory (beyond DFT)
Cohesion (Bonding) in Solids
Introduction
Van der Waals Bonding
Ionic bonding
Covalent bonding
Hybridization
Metallic bonding
Hydrogen bonding
Some Properties of Hydrogen bonds
Some Physics of Hydrogen bonds
Summary
Lattice Vibrations
Introduction
Vibrations of a Classical Lattice
Adiabatic (Born-Oppenheimer) Approximation
Harmonic Approximation
Classical Equations of Motion
Comparison between n(k) and i(q)
Simple One-dimensional Examples
Linear Chain with One Atomic Species
Linear Chain with Two Atomic Species
Phonon Band Structures
Quantum Theory of the Harmonic Crystal
One-dimensional Quantum Harmonic Oscillator
Three-dimensional Quantum Harmonic Crystal
Lattice Energy at Finite Temperatures
Phonon Specific Heat
High-Temperature Limit (Dulong-Petit Law)
Intermediate Temperature Range (Einstein Approximation, 1907)
Low Temperature Limit (Debye Approximation, 1912)
Anharmonic Effects in Crystals
Thermal Expansion
Heat Transport
Magnetism
Introduction
Macroscopic Electrodynamics
Magnetism of Atoms and Free Electrons
Total Angular Momentum of Atoms
General derivation of atomic susceptibilities
ELL: Larmor/Langevin Diamagnetism
EVV: Van Vleck Paramagnetism
EPara: Paramagnetism
Paramagnetic Susceptibility: Curie\'s Law
Susceptibility of the Free Electron Gas
Atomic magnetism in solids
Magnetic Order: Permanent Magnets
Ferro-, Antiferro- and Ferrimagnetism
Interaction versus Thermal Disorder: Curie-Weiss Law
Phenomenological Theories of Ferromagnetism
Molecular (mean) field theory
Heisenberg and Ising Hamiltonian
Microscopic origin of magnetic interaction
Exchange interaction between two localized moments
From the Schrödinger equation to the Heisenberg Hamiltonian
Exchange interaction in the homogeneous electron gas
Band consideration of ferromagnetism
Stoner model of itinerant ferromagnetism
Magnetic domain structure
Transport Properties of Solids
Introduction
The Definition of Transport Coefficients
Semiclassical Theory of Transport
Boltzmann Transport Theory
Superconductivity
Meissner effect
London theory
Flux quantization
Ogg\'s pairs
Microscopic theory - BCS theory
Cooper pairs
Bardeen-Cooper-Schrieffer (BCS) Theory
Outlook