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# Summary of Lecture 2

Free particle in 1D

Free = zero potential (or constant potential) Wavefunction = plane wave • Wavenumber, wavevector • Eigenfunction of the Hamilton operator • Dispersion relation • Parabolic • Eigenfunction of the momentum operator • De-Broglie relation (particle-wave dualism) Normalization • Problem with standard normalization • k- or p-normalization

Summary of Lecture 2

Density of states

• Number of states per energy interval •Two expressions • Expression using the δ-function (`counting of states’) • Expression using the dispersion relation • Example: Free particle • Proportionality with energy • 1D • 2D • 3D

and dot Free motion in d dimensions → parabolic dispersion Confinement in (3-d) dimension(s) leads to quantized energies and momenta Boundary conditions Symmetry.Summary of Lecture 2 Quantum well. number of nodes of the wavefunctions Ground state = state with lowest energy Degeneracy . wire.

quantization) Now scattering: incoming particle → scattering → outgoing particle Incoming particle Scattering potential V regular Outgoing particle .Tunneling Up to now: `particle in a box’ (confinement.

B. C. and F . E.Tunneling Scattering at a 1D potential step Wavefunction (general case) Determine the coefficients A. D.

C. E. B.Tunneling Determine the coefficients A. and F Continuity of the wavefunction and its derivative at z = a and z = -a Wavefunction Derivative . D.

Tunneling Left-hand-side Right-hand-side Scattering matrix Incoming Outgoing Unitary: Probability current: Left-hand-side Right-hand-side .

Tunneling Scattering boundary conditions • Particle incoming from the left: A • Particle reflected and outgoing to the left: B • Particle transmitted and outgoing to the right: F • No particle incoming from the right: G = 0. Transmission probability T Transmitted current density Incoming current density G=0 .

0.Tunneling Transmission probability T Resonances Height U = 1 eV Width = 1 nm (red).5 nm (blue) U Nonzero transmission for E < U Classical mechanics: T = 0 for E < U Quantum mechanics: T > 0 for E < U Tunnel effect .

Tunneling Reflection probability R Reflected current density Incoming current density Conservation of the probability current: .

Tunneling Classical physics: Particle vs wave picture Classical vs quantum physics Tunnel effect .

Summary: Tunneling Scattering problem • Scattering boundary conditions (incoming → outgoing particle) Wavefunction matching • Continuity of the entire wavefunctions and its derivative Scattering matrix • Connects incoming and outgoing amplitudes • Unitary Transmission and reflection • Conservation of the probability current (incoming = outgoing current) • Resonances Tunnel effect • Quantum-mechanical effect (no classical equivalent) .

Summary: Quantum mechanics Foundations • Particle-wave dualism • Uncertainty relation Schrödinger equation • Wave-type equation • Boundary conditions Wavefunction • Interpretation • Normalization • Hilbert space Operators and observables • Hermitian operators • Expectation value • Eigenstates and –values Quantum well. and dot • Confinement. quantization • Ground state. degeneracy Scattering problem • Boundary conditions • Scattering matrix • Tunnel effect Dirac notation • Bras and kets • Representations • Fourier transformation . wire.

Lattice structures Electronic structure Surfaces and interfaces Defects and disorder From the many-electron to the single-electron problem . 4.Review of solid-state theory 1. 3. 2. 5.

Lattice structures Atom Perfect crystal Repeated arrangement of building blocks • Regular • Infinite Periodicity in 3 dimensions • Translational invariance • Unit cells • Symmetry (point group) .

If a and b in L. 2. Exists 0 in L with a+0 = a for all a in L. than a+b in L.Lattice structures 3 linearly independent vectors Bravais lattice Group Definition of a group 1. 3. For all a in L exists –a in L with a + (-a) = 0. Crystal structure .

Lattice structures Crystal structure Simple cubic lattice (sc) Lattice constant Typically 2-3 Å Spanned by Primitive unit cell = cubic cell 1 atom / unit cell 1 atom / cubic cell Unit cell Lattice = disjunct and complete coverage of the entire space by stacking of unit cells .

4 atoms / cubic cell Body-centered cubic lattice (bcc) Cubic cell! Examples: Fe Primitive unit cell is not cubic 1 atom / unit cell. Au. Ag Primitive unit cell is not cubic 1 atom / unit cell.Lattice structures Face-centered cubic lattice (fcc) Examples: Cu. 2 atoms / cubic cell .

Lattice structures Lattice with a basis More than 1 atom/unit cell Body-centered cubic lattice (bcc) Simple cubic + 2-atom basis Primitive unit cell = cubic cell sc Basis vectors of the sc lattice bcc Atom 2 Atom 1 .

Lattice structures Lattice with a basis More than 1 atom/unit cell Face-centered cubic lattice (fcc) Simple cubic + 4-atom basis Primitive unit cell = cubic cell sc fcc Basis vectors of the sc lattice Atom 4 Atom 3 Atom 1 Atom 2 .

Lattice structures Symmetries Translational symmetry Lattice is invariant upon translation by any lattice vectors Translation group Point symmetry Lattice is invariant upon any operation that leaves the origin invariant Operations = rotations and reflections Point group Primitive unit cells are in general not invariant under point-group operations Wigner-Seitz cell .

Lattice structures Wigner-Seitz cells Construction 1. 4. WS cell Step 1 2D hexagonal lattice Step 2 Step 3 . 3. 2. Starting at the origin. The area enclosed by these planes is the WS cell. Construct a plane perpendicular to and passing through the midpoint of each vector. draw vectors to all neighboring lattice points. Choose any lattice site as origin.

WS cells fill all space. 2. shape and orientation ( translational symmetry).Lattice structures Wigner-Seitz cells Properties 1. 3. WS cells associated with all lattice points are identical in size. WS cells have the full point-group symmetry of its lattice point. WS cells are polyhedra 4. 2D hexagonal lattice Point group: 3m WS cell of the bcc lattice WS cell of the sc lattice . When stacked.

Summary: Lattice structures Bravais lattice Examples: sc. fcc. and bcc Lattice with a basis Translational invariance (translation group) Point-group symmetry (point group) Primitive cells Wigner Seitz cells .

Reciprocal lattice Given: lattice with : Definition of the reciprocal lattice sc sc fcc bcc bcc fcc Self-dual bcc fcc .

Reciprocal lattice Volume of the unit cells: Importance of the reciprocal lattice (First) Brillouin zone = Wigner-Seitz cell of the reciprocal lattice 1st BZ of the fcc lattice .

Summary: Reciprocal lattice Definition of the reciprocal lattice vectors Solution for the primitive vectors Brillouin zone Phase factors Important in electronic-structure theory .

.r. k.Lattice planes Definition A lattice plane with Miller indices h.t. the cubic cells. l is normal to the reciprocal lattice vector Example: sc lattice Caution: planes of fcc and bcc lattices are typically defined w.

Summary: Lattice structures Bravais lattice • Translation vectors Groups • Translation group • Point group • Symmetry Primitive unit cells and Wigner-Seitz cells Lattices with a basis Reciprocal lattice • Brillouin zone Lattice planes • Miller indices .