1. PA4311 Quantum Theory of Solids Quantum Theory of Solids Mervyn Roy (S6) www2.le.ac.uk/departments/physics/people/mervynroy

2. PA4311 Quantum Theory of Solids 1.Introduction and background 2.The many-electron wavefunction - Introduction to quantum chemistry (Hartree, HF, and CI methods) 3.Introduction to density functional theory (DFT) - Framework (Hohenberg-Kohn, Kohn-Sham) - Periodic solids, plane waves and pseudopotentials 4.Linear combination of atomic orbitals 5.Effective mass theory 6.ABINIT computer workshop (LDA DFT for periodic solids) Assessment: 70% final exam 30% coursework – mini ‘project’ report for ABINIT calculation Course Outline Semi-empirical methods

3. PA4311 Quantum Theory of Solids Last time…

4. PA4311 Quantum Theory of Solids s-band from a single s-orbital Real space lattice – 1 atom basis Reciprocal space lattice

5. PA4311 Quantum Theory of Solids Band width Real space lattice – 1 atom basis

6. PA4311 Quantum Theory of Solids Question 4.1

7. PA4311 Quantum Theory of Solids Real space lattice – 2 atom basis Plan view Unit cell C H p z orbitals Real space lattice – 2 atom basis side view ‘B’ lattice site ‘A’ lattice site ‘A’ ‘B’

8. PA4311 Quantum Theory of Solids

10. Question 4.2 Question 4.3