PHY75X: Introduction to Density Functional Theory 3CH(L30)

Nature of the course: Theory Full Marks: 75 Pass Marks: 37.5

Course Description:
The aim of the course is to generate the basic knowledge of crystal structures, band structure
calculations and density functional theory for the research work.

Course Objectives:
The main objective of the course is to generate knowledge of crystal structures and density
functional theory.

Course Content:
1. Crystal Lattices [3 Hrs]
1.1 Bravais |Lattices and Primitive vectors
1.2 Simple, Body-Centered and Face-Centered Cubic Lattices
1.3 Primitive Unit Cell, Wegner-Seitz Cells and Conventional Cell
1.4 Crystal Structures and Lattices with Bases
1.5 Hexagonal Close-Packed and Diamond Structures
1.6 Examples: Sodium Chloride, Cesium Chloride and Zincblende Structures

2. The Reciprocal Lattice [2 Hrs]

2.1 Definitions and Examples
2.2 First Brillouin Zone
2.3 Lattice Planes and Miller Indices

3. Classification of Bravais Lattices and Crystal Structures [3 Hrs]

3.1 Symmetry Operations and the Classification of Bravais Lattices
3.2 The Seven crystal Systems and Fourteen Bravais Lattices
3.3 Crystallographic Point Group and Space Groups
3.4 Schoenflies and International Notations
3.5 Examples of the Elements

4. Methods for Calculating band Structures [12 Hrs]

4.1 Electrons Levels in a Periodic Potential: General Properties
4.1.1 The Periodic Potential and Bloch’s Theorem
4.1.2 Born-von Karman Boundary Condition
4.1.3 A Second Proof of Bloch’s Theorem
4.1.4 Crystal Momentum, Band Index and Velocity
4.1.5 The Fermi Surface
4.1.6 Density of Levels and van Hove Singularities
4.2 Electrons in a Weak Periodic Potential
4.2.1 Perturbation Theory and Weak Periodic Potentials
4.2.2 Energy Levels Near a Single Bragg Plane
4.2.3 Extended-, Reduced- and Repeated-Zone Schemes in One Dimension
4.2.4 Fermi Surface and Brillouin Zones
4.2.5 Geometrical Structure Factor
 4.2.6 Spin-Orbit Coupling
4.3 The Tight-Binding Method
4.3.1 Linear Combinations of Atomic Orbitals
4.3.2 Applications to Bands from s-Levels
4.3.3 General Features of Tight-Binding Levels
4.3.4 Wannier Fuctions
4.4 Other Methods for Calculating Band Structure
4.4.1 Independent Electron Approximation
4.4.2 General Features of Valence band Wave Functions
4.4.3 Cellular Methods
4.4.4 Muffin-Tin Potentials
4.4.5 Augmented Plane Wave (APW) Method
4.4.6 Green’s Function (KKR) Method
4.4.7 Orthogonalized Plane Wave (OPW) Method
4.4.8 Pseudopotentials

5. Density Functional Theory [10 Hrs]

5.1 Introduction
5.2 Basic Formalism for Stationary Non-Relativistic Systems
5.2.1 The Hohenberg-Kohn Theorem
5.2.2 Degenerate Ground States
5.3 Extensions
5.3.1 Spin-Polarised Systems
5.3.2 Finite Temperature Ensembles
5.3.3 Multicomponent Systems
5.3.4 Hartree-Fock Limit
5.3.5 Excited States
5.3.6 Density Matrix Functionals
5.3.7 Momentum Space
5.3.8 Bose Systems
5.4 The Kohn-Sham Scheme
5.4.1 The Basic Kohn-Sham Equations
5.4.2 Degenerate Kohn-Sham Ground States
5.5 The Local Density Approximation
5.5.1 The Local Density Approximation
5.5.2 Discussion of the Local Density Approximation

Suggested Books:
1. Neil W. Ashcroft and N. David Mermin: Solid State Physics (1976).
2. R. M. Dreizler and E. K. U. Gross: Density Functional Theory: An Approach to the
Quantum Many-Body Problem, Springer-Verlag (1990).
3. C. Kittel: Introduction to Solid State Physics (8th Edition), John Wiley and Sons, Inc.
(2005).