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3.23 Electrical, Optical, and Magnetic Properties of Materials

Fall 2007

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3.23 Fall 2007 Lecture 8

ERIODICPERIODICPERIoDICPERIODICPE

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Please see: M. C. Escher. "Ascending and Descending." 1960.

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

Last time

1. Newtonian, Lagrangian, and Hamiltonian formulations

2. 1
1-dim
di monoattomic and
d di
diatomic
t i chain.
h i A
Acousti
tic and
d
optical phonons.
3. Bravais lattices and lattices with a basis
4. Point groups and group symmetries
5. Primitive unit cell, conventioanl unit cell, periodic
boundary conditions
6. Reciprocal lattice

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

Study

Chapter 2 of Singleton textbook Band

Band
theory and electronic properties of solids
Start reading Chapter 3
Problem sets from same book are excellent
examples of Exam Material
3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

Examples of reciprocal lattices

Direct lattice

Reciprocal lattice

Simple cubic

Simple cubic

FCC

BCC

BCC

FCC

Orthorhombic

Orthorhombic

G
b1

G G
a2 u a3
2S G G G
a1 a2 u a3

Periodic potential

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

Bloch Theorem

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

Bloch Theorem

n, k are the quantum numbers (band index and

crystal momentum),
momentum) u is periodic
From two requirements: a translation cant
change the charge density, and two translations
must be equivalent to one that is the sum of the
two

Bloch Theorem

G G
< nkG r  R

G G
G
exp ik < R < nkG  r 

Crystal momentum k (in the first BZ)

Periodic boundary conditions for the

electrons: Born von Karman

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

Explicit proof of Blochs theorem

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)

nk (r) is not a momentum eigenstate

3.23 Electronic, Optical and Magnetic Properties of Materials - Nicola Marzari (MIT, Fall 2007)