Fermi Surface and Metals

Phys. 555/342: Ch.9(2008)

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Fermi Surfaces
of some elements
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Phys. 555/342: Ch.9(2008)

How are Fermi surfaces constructed?

Reduced zone scheme

Periodic zone scheme

Phys. 555/342: Ch.9(2008)

 Reduced Zone Scheme

Points A and Aare identical

B B
Points B and Bare identical

k = k' + G

k ' (r ) = e ik ' r
u k ' (r )
= e ikre iGru k ' (r )
= e ikru k (r )
= k (r )
Phys. 555/342: Ch.9(2008)
 Reduced Zone Scheme:
The same k different energies
different bands
2
2
k =
2m n,k (r ) = e ikru n,k (r )

= Cn (k + G)e i (k + G)r
G
n=2
Translate
a band A
from other
zones into n=1
the 1st BZ
Phys. 555/342: Ch.9(2008)
 Reduced Zone Scheme
Higher order zones can be mapped directly
onto the 1st Brillouin zone by simple translation
All Brillouin zones have exactly the same
area/volume
The 1st Brillouin zone corresponds to the
Primitive lattice cell in reciprocal space

Phys. 555/342: Ch.9(2008)

 Periodic Zone Scheme

Translate a band in the 1st BZ into every

other zones by a reciprocal lattice vector

Opposite to the Reduced Zone Scheme

Phys. 555/342: Ch.9(2008)

k = k +G

Phys. 555/342: Ch.9(2008)

Comparisons of Different Schemes

Phys. 555/342: Ch.9(2008)

 Construction of Fermi Surfaces

The zone boundaries are determined by

2 G + G = 0 2

k terminates on the plane perpendicular to

G at the midpoint of G

Phys. 555/342: Ch.9(2008)

Construction of Fermi Surfaces

G1

Phys. 555/342: Ch.9(2008)

Construction of Fermi Surfaces

Phys. 555/342: Ch.9(2008)

Construction of Fermi Surfaces

the band crosses

several zones

Areas in higher
zones can be folded
to the 1st BZ

Phys. 555/342: Ch.9(2008)

Construction of Fermi Surfaces
using reduced zone scheme

Phys. 555/342: Ch.9(2008)

Comparison of free electon bands--
dashed with reduced zone band
structure

5 electron per atom

4 electron per atom

3 electron per atom

2 electron per atom

1 electron per atom

Phys. 555/342: Ch.9(2008)

Brillouin Zones

Phys. 555/342: Ch.9(2008)

 2-D square lattice

2-D rectangular lattice

Phys. 555/342: Ch.9(2008)

1st and 2nd Brillouin Zones

n=1: kF=0.79/a
n=2: kF=1.13/a
n=3: kF=1.38/a

Phys. 555/342: Ch.9(2008)

 Brillouin Zone n=2

Know how to draw

these and what
the first, second
and third Brillouin
zones.
Know how to
count electrons

Phys. 555/342: Ch.9(2008)

 Brillouin Zone n=3

What is the first zone?

What is the second zone?

Phys. 555/342: Ch.9(2008)

Fermi Surface of Real Material

Phys. 555/342: Ch.9(2008)

Alkali Metals

Phys. 555/342: Ch.9(2008)

 Nobel Metals

Cu

Neck

Phys. 555/342: Ch.9(2008)

 Ag
De Haas-van Alphen
Oscillation in Ag

Fermi Surface

Phys. 555/342: Ch.9(2008)

Cu, Ag, Au

Phys. 555/342: Ch.9(2008)

 Divalent:Be: 1s22s2

Coronet
Holes

Cigar
Electrons

Phys. 555/342: Ch.9(2008)

 Trivalent: Al:
Free Electron Sphere

1st

2nd

Al 3rd zone Phys. 555/342: Ch.9(2008)

Tungsten

Phys. 555/342: Ch.9(2008)

 Ca2-xSrxRuO4: Bulk Lattice Structure
Sr2RuO4 Ca2+/Sr2+ No charge carrier is introduced

Rotation Ca2RuO4

RuO6
tetragonal

Tilt Orthorhombic

Altering A-site ionic size induce Jahn-Teller type lattice

distortion
 Ca2-xSrxRuO4 : Bulk Electronic Structure

dz2 d x2-y2
eg
Ru
Ru d - orbitals
Ru d

O
t2g dxz dyz dxy

Small lattice distortions drastically affects the band

structure, including the band width and occupation,
thus the magnetic properties
Fang et al., PRB 67, 035101; 69, 045116
 Ca2-xSrxRuO4: Quasi-2D Mott system

Nakatsuji et al., PRL 84, 2666 (2000)

Another typical bandwidth control 1st-order Mott transition

 Sr2RuO4: Bulk Electronic Structure

dz2 d x2-y2
eg
Ru
Ru d - orbitals
Ru d

O
t2g dxz dyz dxy
Fermi Surfaces
 Sr2RuO4: Fermi Surface Reconstruction
Mazin et al., PRL 79, 733 (1997) Wang et al., PRL 93, 137202 (2004)

Turn electron- to hole- pocket

RuO6 Rotation pulls van Hove singularity across Fermi
Surface
band changes from electron like centered at to hole
like centered around X
RuO6 rotation enhances ferromagnetism
 MgB2

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Phys. 555/342: Ch.9(2008)

MgB2

Phys. 555/342: Ch.9(2008)

 NaxCoO2

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Phys. 555/342: Ch.9(2008)