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 Summary lecture I

Since interacting many-particle systems are challenging to model,

introduction of non-interacting quasi-particles (excitons, phonons) is
an important concept of condensed matter physics

Main theoretical approaches include density matrix (Bloch functions)

and density functional theory (Hohenberg-Kohn theorem)

In Born-Oppenheimer approximation, electron and ion dynamics is

separated based on the much larger mass and slower motion of ions
 Born-Oppenheimer approximation

1. Consider kinetic energy of ions perturbatively (large mass)

with

2. Schrödinger equation for electron motion in static ion potential

3. Develop the wavefunction of the total system as linear combination

of eigenfunction of the electron motion

4. Schrödinger equation for ion motion in an effective potential

determined by electronic energies

5. Estimation of the validity of the Born-Oppenheimer approximation

where
 Chapter II

II. Electronic properties of solids

1. Bloch theorem
2. Electronic band structure
3. Density of states
 Learning Outcomes Chapter II

Explain the Bloch theorem and its derivation

Recognize the concept of electronic band structure in effective mass

and tight-binding approximation

Describe the remarkable band structure of graphene

Calculate the density of states of low-dimensional nanomaterials

 Non-interacting electrons

1. Bloch theorem

Focus on non-interacting electrons in a rigid ion lattice with a strictly

periodic arrangement (ideal crystal)

Goal: Solution of the eigenvalue problem to the Hamilton operator

with as zeroth term of Taylor expansion of describing electron

motion in a static potential of ions

• For non-interacting particles, one-particle Schrödinger equation sufficient

(sum of eigenvalue, product of eigenfunctions for many-particle systems)
 Translational symmetry

1. Bloch theorem

The potential is translational invariant with respect to lattice vectors

According to Noether's theorem, space translational symmetry is

equivalent to the momentum conservation law problem set 1

Translation operator commutes with the

Hamilton operator problem set 1

H and TR have the same eigenfunctions

Normalization of the wave function requires

Eigenvalue of TR corresponds to a phase factor where k is

the wave vector and element of the reciprocal lattice
 Direct spatial lattice

1. Bloch theorem

Direct spatial lattice is spanned by basis

lattice vectors ai

Unit cell is the smallest cell that can be

periodically expanded spanning the
entire crystal

In the case of graphene, the direct lattice

is hexagonal and the unit cell consists of
2 atoms (A and B atom)
 Reciprocal lattice

1. Bloch theorem

Due to periodicity

size of the 1. BZ

To each direct lattice a reciprocal lattice can be ascribed with reciprocal

lattice vectors ki that are orthogonal to ai
The unit cell of the reciprocal lattice is called first Brillouine zone (BZ)
 Bloch theorem

1. Bloch theorem

H and TR have the same eigenfunctions

with

Eigenfunctions are not periodic and can differ through the phase factor
from one unit cell to another

Ansatz for wave function Bloch function

with the periodic Bloch factor

Bloch theorem: Eigenfunctions of an electron in a perfectly periodic

potential have the shape of plane waves modulated with a Bloch factor
that possess the periodicity of the potential
 Schrödinger equation for Bloch factors

1. Bloch theorem

Bloch function with periodic Bloch factor

Bloch functions are orthonormal problem set 1

Schrödinger equation for Bloch factors

Since is periodic with respect to lattice translations, solutions are

restricted to one unit cell (boundary problem): for every k, there are
discrete eigenvalues and eigenfuctions with the band index λ
 Energy of free electrons

2. Electronic band structure

Free electrons are characterized by and

Eigenenergies

are parabolic in k, where curvature is

given my the inverse electron mass m

Eigenfunctions correspond to plane waves

 Effective mass approximation

2. Electronic band structure

Consider the impact of the periodic lattice potential perturbatively

through harmonic approximation of the band structure at the minimum
conduction band

with the inverse effective mass

valence band

determining the band curvature and reflecting the impact of the lattice
 Tight-binding aproach

2. Electronic band structure

Tight-binding (TB) approximation is based on the assumption that

electrons are tightly bound to their nuclei

Start from isolated atoms, their wave functions overlap and lead to
chemical bonds forming the solid, when the atoms get close enough

Due to the appearing interactions, electronic energies broaden and build

continuous bands
(a) levels in isolated atoms (b) band structure in solids
 Band structure of graphene

2. Electronic band structure

The electronic band structure of graphene is

calculated with TB wave functions

with 2pz-orbital functions taken

from hydrogen atom with an effective atomic number

• TB wave functions are based on superposition of wave functions for

isolated atoms located at each atomic site

• Solve the eigenvalue problem

 Band structure of graphene

2. Electronic band structure

Multiply with and separately and integrate over r leads

to a set of coupled equations

that can be solved by evaluating the secular equation

with and
 Band structure of graphene

2. Electronic band structure

Exploit the equivalence of the A and B atoms with

and assume the nearest-neighbour approximation with
 Band structure of graphene

2. Electronic band structure

Electronic band structure of

graphene reads

with σc = -1 and σv = +1

problem set 1
 Band structure of graphene

2. Electronic band structure

conduction band

valence band

Convenional materials graphene

Graphene has a linear and gapless electronic band structure around

Dirac points (K, K’ points) in the Brillouine zone (semi-metal)

with the Fermi velocity υF

 Density of states

2. Density of states

While band structure provides the complete information about possible

electronic states in a solid, often it is sufficient to know the number of
states in a certain energy range

density of states problem set 1

• corresponds to number of states with energy in the interval

 Summary Chapter II

Bloch theorem: eigenfunctions of an electron in a perfectly periodic

potential have the shape of plane waves modulated with a Bloch factor
that possess the periodicity of the potential

Electronic band structure is material-specific and illustrates all possible

electronic states. It can be calculated in and effective mass or tight-
binding approximation

Graphene exhibits a remarkable linear and gapless band structure

opening up novel relaxation channels for non-equilibrium electrons

Density of states reveals the number of states in a certain energy interval

and strongly depends on material dimensionality
 Learning Outcomes Chapter II

Explain the Bloch theorem and its derivation

Recognize the concept of electronic band structure in effective mass

and tight-binding approximation

Describe the remarkable band structure of graphene

Calculate the density of states of low-dimensional nanomaterials