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Graphene Bilayers with a Twist: the Hamiltonian

According to recent research, there is an eective non-abelian gauge potential in twisted graphene
bilayer[1]. This article gives a review of graphene Hamiltonian, from monolayer to twisted bilayer.
Contents
I. Graphene mono-layer 1
A. Crystal structure and energy band 1
B. Hamiltonian in eld operator language 2
II. The Bernal stacking graphene bilayer 3
A. Structure and tight-binding model 3
B. The parabolic spectrum neat Dirac point 4
III. The graphene bilayer with a twist 5
A. The moire pattern 5
B. Hamiltonian and interlayer interaction 6
C. Non-Abelian gauge eld 7
References 8
I. GRAPHENE MONO-LAYER
A. Crystal structure and energy band
Graphene is a two-dimensional material, which is made out of carbon atoms arranged in hexagonal structure
as showing below
Figure1: Honeycomb lattice
quoted from A.H.Castro Neto et al.,2009 [2]
In the gure a
1
=
a
2
(3,

3) and a
2
=
a
2
(3,

3) are lattice vectors, where a 2.46

A. The A and B in gure1


represent subblattices.
1
=
a
2
(1,

3) ,
2
=
a
2
(1,

3) and
3
= a(1, 0) are three nearest-neighbor vectors in
real space. The nearest-neighbor tight-binding Hamiltonian of graphene can be written as:
H = t

<i,j>,
_
a
+
(i,)
b
(j,)
+ H.C.
_
(1)
where the summation is over the nearest-neighbor, t( 2.3eV ) is the hopping energy, (i, ) is denoted as the
orbital on atom i with spin and a
(i,)
b
(i,)
are the corresponding annihilate operator.
We can choose the basis of such system as
|A =
1

i
e
ikR
i
a
+
i
(2)
2
|B =
1

i
e
ik(R
i
)
b
+
i
(3)
Then the corresponding k-dependent Hamiltonian will become
H
k
=
_
0
k

k
0
_
(4)
where
k
= t(

3
l=1
e
ik
l
). From the above Hamiltonian H
k
, we can plot the energy bands shown in gure 2
Figure2: Energy band of graphene
quoted from M.O.Goerbig,2011 [3]
We nd that the valence band and conduction band will contact with each other at points K =
2
3a
(1, 1/

3),
K

=
2
3a
(1, 1/

3) and their equivalent points in reciprocal space. Lets conrm this statement further by
expanding the function
k
near K point. Dene q = k K, then
(q) 3ta/2(q
x
q
y
)e
i/6
(5)
and the Hamiltonian near K point become (extract an overall constant factor e
i/6
which can be cancelled
through unitary transformation U = exp(i(/12)
z
))
H
q
=
_
0 3ta/2(q
x
iq
y
)
3ta/2(q
x
+ iq
y
) 0
_
= v
F
(q
x

x
+ q
y

y
) (6)
where v
F
is the Fermi velocity and equals to 3ta/2. So the low-energy dynamics of electrons occupying the
states near K point are governed by massless Dirac equation
H
q
= v
F
q = E (7)
Therefore the spectrum becomes linear near K point. It conrms our statement. Due to the such Dirac
equation near K point, K point are always called Dirac point. Similar calculations also apply to those electrons
occupying the states near K, but Hamiltonian becomes H
q
= v
F

q. This indicates that both electrons


near K and K points behave like Dirac fermions, but with opposite chiralities. This indication shed the light
on treating electrons in graphene as neutrinos.
B. Hamiltonian in eld operator language
First we transform the eld operator to reciprocal space (ignore spin and consider continuum limit)
a
i
=
_
BZ
d
2
k
(2)
2
e
ikr
i
a
k
(8)
b
i
=
_
BZ
d
2
k
(2)
2
e
ik(r
i
)
b
k
(9)
3
Plug into the TB model, then we get
H =
_
BZ
d
2
k
(2)
2
(a
+
k
b
+
k
)
_
0
k

k
0
__
a
k
b
k
_
(10)
If we consider low-energy limit, only those terms near K and K need to be consider. Hence
H =
_
K
d
2
k
(2)
2
(a
+
k
b
+
k
)
_
0
k

k
0
__
a
k
b
k
_
+
_
K

d
2
k
(2)
2
(a
+
k
b
+
k
)
_
0
k

k
0
__
a
k
b
k
_
(11)
Dene q = k K and q

= k = K

, then
H = v
F
_
|q|small
d
2
q
(2)
2
(a
+
q+K
b
+
q+K
)( q)
_
a
q+K
b
q+K
_
+ v
F
_
|q

|small
d
2
q

(2)
2
(a
+
q

+K
b
+
q

+K
)(

)
_
a
q

+K

b
q

+K

_
(12)
Let
+
K
(q) = (a
+
q+K
b
+
q+K
) and
+
K
(q) = (a
+
q+K
b
+
q+K
). Finally we have
H = v
F
_
|q|small
d
2
q
(2)
2
[
+
K
( q)
K
+
+
K
(

q)
K
] (13)
This is our nal form of graphene Hamiltonian. In this expression, we clearly see that the low-energy dynamics
of graphene are due to electrons near K and K point and they will have opposite chiralities.
II. THE BERNAL STACKING GRAPHENE BILAYER
A. Structure and tight-binding model
There are two ways to stack the graphene layers. Here we discuss Bernal AB stacking as below gure showing
Figure3: AB stacking bilayer. Green one is the upper layer.
B atom in top layer is directly above the A atom in lower layer. [0.5mm]
The vertical displacement between two layers is 3.35

A. As what we did before, we can write down the tight-
binding Hamiltonian (ignore spin for simplicity)
H = t

<i,j>
_
a
+
i
b
j
+ a

+
i
b

j
+ H.C.
_
(nearest interlayer hopping) (14)
The rst term in R.H.S. is just intralayer tight-binding model. The second term includes a

+
i
a
j
, b

+
i
a
j
, a

+
i
b
j
,
b

+
i
b
j
and their complex conjugate operator with suitable parameters. To obtain each element of Hamiltonian,
we set the basis as
|A =
1

i
e
ikR
i
a
+
i
, |B =
1

i
e
ik(R
i
)
b
+
i
(15)
4
|A

=
1

i
e
ikR
i
a

+
i
, |B

=
1

i
e
ik(R
i
)
b

+
i
(16)
Then the k-dependent Hamiltonian can be rewritten as
H
k
=
_
_
_
0
k

4
t

k

1

0

3
t

k

4
t

k

4
t

k

3
t

k
0
k

4
t

k


k
0
_
_
_ (17)
where
k
is t(

3
l=1
e
ik
l
) same as what we dened before. Here we adopt these parameters from [4] : t 2.9eV ,

1
0.30eV ,
3
0.10eV and
4
0.12eV .
B. The parabolic spectrum neat Dirac point
Near Dirac point (q) 3ta/2(q
x
iq
y
) and |q| 1/a , therefore
|(q)| |3ta/2(q
x
iq
y
)|
3ta
2
|q| t (18)
So the k-dependent Hamiltonian near Dirac point become
H
K
=
_
_
_
0 v
F
(q
x
iq
y
) 0
1
v
F
(q
x
+ iq
y
) 0 0 0
0 0 0 v
F
(q
x
iq
y
)

1
0 v
F
(q
x
+ iq
y
) 0
_
_
_ (19)
Before directly solving Hamiltonian, we rst look at what happens at exact Dirac point. The Hamiltonian is
H
Dirac Point
=
_
_
_
0 0 0
1
0 0 0 0
0 0 0 0

1
0 0 0
_
_
_ (20)
then there are four energies:
(1) Energy=0 (2-degenerate), then eigenstates are arbitrary combination of |A

and |B.
(2) Energy=
1
> 0, then the eigenstate is the anti-binding of |A and |B

(3) Energy=
1
< 0, then the eigenstate is the binding of |A and |B

So the atoms in upper and lower layers, which have same horizontal coordinates, lead to lower energy and
higher energy states relative to Fermi energy . For those atoms, whose horizontal coordinates doesnt match,
give two degenerate states at Fermi level. To get the dispersion relation near Fermi level, we have to construct
the eective Hamiltonian of basis |A

and |B. The hopping energy for B to A is [5]


V
eff
=
V
B(AB

)
V
(AB

)A

E
(AB

)
=
v
F
(q
x
+ iq
y
)
2

1
(21)
Then the eective Hamiltonian is
H =

2
v
F
2

1
_
0 (q
x
iq
y
)
2
(q
x
+ iq
y
)
2
0
_
(22)
Hence the spectrum is parabolic around the Dirac point, and moreover the winding number is 2 rather than 1.
That leads to the special quantum Hall eect in graphene bilayer.
III. THE GRAPHENE BILAYER WITH A TWIST
A. The moire pattern
Moire patterns appear when two or more periodic grids are overlaid slightly askew, which creates a new larger
periodic pattern. For example
5
Figure3: Moire Patterns
The right gure in gure 3 is the moire patterns created by overlaid sheets of graphene and the new larger
periodic pattern is also hexagonal. Such pattern are found in experiment and visualized through STM(scanning
tunneling microscopy)[6][7]. The condition for moire patterns can be expressed as

a
2
= R

a
1
, with direct lattices

a
2
and

a
1
and the rotation operator R. This condition reads
_
m
1
m
2
_
= T
1
RT
_
n
1
n
2
_
=
_
1

3
sin() + cos()
2

3
sin()

3
sin()
1

3
sin() + cos()
_
_
n
1
n
2
_
(23)
where T is the operator that transforms between the lattice number and Cartesian coordinates. Because both
m and n are integers, cos() = i
2
/i
3
and sin()/

3 = i
1
/i
3
and so 3i
1
2
+ i
2
2
= i
3
2
where i
1
, i
2
and i
3
are
integers. Solution yields[8]
_
_
_
i
1
= p
2
2pq 3q
2
i
2
=
_
p
2
+ 6pq 3q
2
_
i
3
= 2
_
p
2
+ 3q
2
_
(24)
where p, q . Any (p, q) pair these equations have innitely many solutions which correspond to two superlat-
tices of sites. Thus we can use (p, q) to label the commensuration of two graphene layers. To determine the
primitive vectors of superlattices, there are two kinds of form with dening = 3/gcd(p, 3). For = 1
_

t
1
=
1

(p + 3q)

a
1
+
1

(p 3q)

a
2

t
2
=
1

(2p)

a
1
+
1

(p + 3q)

a
2
(25)
and for = 3
_

t
1
=
1

(p + q)

a
1

1

(2q)

a
2

t
2
=
1

(p q)

a
1
+
1

(p + q)

a
2
(26)
where = gcd(p + 3q, p 3q). And the corresponding rotation angle between two layers is
= cos
1
_
3q
2
p
2
3q
2
+ p
2
_
(27)
The commensurations found in [6] are (p, q) = (1, 31) with lattice length 66

A, rotation angle 2.1
o
and 2884
atoms in a unit superlattice sell.
B. Hamiltonian and interlayer interaction
The Hamiltonian for the bilayer with a twist has the form H
1
+ H
2
+ H

, where H
1
and H
2
are intralayer
terms and H

is the interlayer term. Before write down the detailed Hamiltonian, notice that the interlayer
hopping will take the spatial period of superlattice, which is much larger than graphene lattice when we consider
small angles of rotation. That is to say, the interlayer hopping will not couple the electrons with dierent valleys
(K and K). So we can consider only the K component in (13)
H
1
= v
F

+
1,k
k
1,k
(28)
6
Notice: Because we only consider near K point, we drop the K of
K
(q) in (13) and change dummy variable from q to k. Finally,
I add a label 1 to denote that it is a eld in layer 1. So the eld
K
(q) in (13) is equivalent to
1,k
here.
For H
2
, the interlayer Hamiltonian of rotated graphene, is expressed as
H
2
= v
F

+
2,k

k
2,k
(29)
where

= e
i
z
/2
(
x
,
y
)e
i
z
/2
. For interlayer hopping [9], we rst denote by

(r) the horizontal


displacement(in-plane) from an atom of layer1, sublattice , and position r, to the closet atom in layer 2,
sublattice

; t

(r)] is the interlayer, position-dependent hopping. One gets


H

i,,

(r
i
)
_
c
+

(r
i
) c

(r
i
+

(r
i
)) (30)
where c
()
(r
i
) are annihilate operators on r
i
of sublattice A(B) in layer 1 and c

)
(r
i
) are in layer2. To make
the form of H

consistent with H
1
and H
2
, we replace the eld operator through Fourier transformation (as
(9) and (10) but only consider near K)
c

(r) =
1
V

k
e
i(k+K)r
c
,k+K
=
1
V
e
iKr

k
e
ikr
c
,k+K
=
1
V
e
iKr

k
e
ikr

1,k,
(31)
c

(r) =
1
V

k
e
i(k+K)r
c

,k+K
=
1
V
e
iKr

k
e
ikr
c

,k+K
=
1
V
e
iKr

k
e
ikr

2,k,
(32)
So H

become
H

i,,,k,k

1
V
2
e
i(K+K

)r
t

(r)
+
1,k

e
ik

2,k
e
ikr
e
i

(r)K

e
ik

(r)
(33)
For near K point, |k| 1/a so e
ik

(r)
can be approximated as 1. On the other hand, t

(r)e
i

(r)K

is a
periodic function in superlattice, its Fourier components only at superlattice reciprocal vectors G

(G) =
1
V
_
V
t

(r)e
i

(r)K

e
iGr
d
2
r (34)
Sum over k in (33) and plug (34) into (33), we have the nal form of interlayer Hamiltonian
H

,,k,G

(G)
+
1,k+K+G

2,k
(35)
where K = K

K is the relative shift between Dirac wave vector in the two layer. So now the total
Hamiltonian of twisted bilayer graphene is
H = v
F

+
1,k
k
1,k
+ v
F

+
2,k

k
2,k
+

,,k,G

(G)
+
1,k+K+G

2,k
(36)
There is a last step to make H clear. Dene
i,k,
=
i,k+K/2,
as the annihilation operator for layer i,
sublattice , and for momentum k + K/2, the plus sign applying in layer 1 and the minus sign in layer2.
Finally, we have [9]
H = v
F
_
_

k,,

+
1,k,

(k +
K
2
)
1,k,
+

k,,

+
2,k,

(k
K
2
)
2,k,
_
_
+

,,k,G

(G)
+
1,k+G,

2,k,
(37)
where

are the components of


x
x +
y
y. This Hamiltonian describes two sets of relativistic Dirac fermions
(with shifted degeneracy points) coupled by a periodic perturbation.
7
C. Non-Abelian gauge eld
First we compute the matrix element of Hamiltonian in (37) with basis
1,k,A
,
1,k,B
,
2,k,A
and
2,k,B
.
Calculate the rst term H
1
in R.H.S. of (37):
(
x
x +
y
y)
_
k +
K
2
_
=
_
0 k
x
ik
y
+
K
x
2
i
K
y
2
k
x
+ ik
y
+
K
x
2
+ i
K
y
2
0
_
(38)

+
1,k,

(k +
K
2
)
1,k,
=
_

+
1,k,A
(k
x
ik
y
+
K
x
2
i
K
y
2
)
1,k,B
_
+
_

+
1,k,B
(k
x
+ ik
y
+
K
x
2
+ i
K
y
2
)
1,k,A
_
(39)
We can also calculate the second term in R.H.S. After transform
k
back to (r), we get the contribution of
H
1
+ H
2
in H
v
F
_
_
_
_
0 i
x

y


A
x
+ i

A
y
0 0
i
x
+
y


A
x
i

A
y
0 0 0
0 0 0 i
x
+
y
+

A
x
i

A
y
0 0 i
x
+
y
+

A
x
+ i

A
y
0
_
_
_
_
(40)
where

A = K/2. The interlayer interaction term contributes to o-diagonal 2X2 blocks. We could just label
then as, for example, V
AA
for hopping energy between subblattice A in layer 1 and subblattice A in layer 2.
Hence the total Hamiltonian is[1]
v
F
_
_
_
_
0 i
x

y


A
x
+ i

A
y
V
AA
(r) V
AB
(r)
i
x
+
y


A
x
i

A
y
0 V
BA
(r) V
BB
(r)
V

AA
(r) V

BA
(r) 0 i
x

y


A
x
i

A
y
V

AB
(r) V

BB
(r) i
x
+
y


A
x
+ i

A
y
0
_
_
_
_
(41)
Now we want to show that such Hamiltonian can be expressed as Dirac equation with eective non-abelian
gauge potential. First we dene as a pseudospin in the space of two layers. So

x
=
_
_
_
0 0 0 1
0 0 1 0
0 1 0 0
1 0 0 0
_
_
_,
x

y
=
_
_
_
0 0 0 i
0 0 i 0
0 i 0 0
i 0 0 0
_
_
_ (42)

x
=
_
_
_
0 0 0 i
0 0 i 0
0 i 0 0
i 0 0 0
_
_
_,
y

y
=
_
_
_
0 0 0 1
0 0 1 0
0 1 0 0
1 0 0 0
_
_
_ (43)
For the terms including derivatives
_
_
_
0 i
x

y
0 0
i
x
+
y
0 0 0
0 0 0 i
x

y
0 0 i
x
+
y
0
_
_
_ = i (44)
For theterms including

A
_
_
_
_
0

A
x
+ i

A
y
0 0

A
x
i

A
y
0 0 0
0 0 0

A
x
i

A
y
0 0

A
x
+ i

A
y
0
_
_
_
_
=

A
x
_
_
_
0 1 0 0
1 0 0 0
0 0 0 1
0 0 1 0
_
_
_

A
y
_
_
_
0 i 0 0
i 0 0 0
0 0 0 i
0 0 i 0
_
_
_
=
_

A
x

z
+

A
y

z
_
(45)
8
So the V
AB
matrix term
_
_
_
0 0 0 V
AB

0 0 0 0
0 0 0 0
V

AB
0 0 0
_
_
_= Re [V
AB
]
_
_
_
0 0 0 1
0 0 0 0
0 0 0 0
1 0 0 0
_
_
_+ Im[V
AB
]
_
_
_
0 0 0 i
0 0 0 0
0 0 0 0
i 0 0 0
_
_
_
=
Re [V
AB
]
2
(
x

x

y

y
)
Im[V
AB
]
2
(
x

y
+
y

x
)
(46)
Similarly,
_
_
_
0 0 0 0
0 0 V
BA
0
0 V

BA
0 0
0 0 0 0
_
_
_ =
Re [V
BA
]
2
(
x

x
+
y

y
)
Im[V
BA
]
2
(
x

y

y

x
) (47)
Combine these two terms then we get
_
_
_
0 0 0 V
AB

0 0 V
BA
0
0 V

BA
0 0
V

AB
0 0 0
_
_
_ = (
x

x
A
1x
+
y

x
A
1xy
+
x

y
A
2x
+
y

y
A
2y
)
=
_

x

y
_
_

x
A
1x
+
y
A
2x

x
A
11y
+
y
A
2y
_
(48)
where A
1x
= Re[V
AB
+V
BA
]/2, A
1y
= Im[V
AB
V
BA
]/2, A
2x
= Im[V
AB
+V
BA
]/2 and A
2y
= Re[V
AB

V
BA
]/2. For the terms involving V
AA
with condition V
AA
= V
BB

_
_
_
0 0 V
AA
0
0 0 0 V
AA

AA
0 0 0
0 V

AA
0 0
_
_
_= Re [V
AA
]
_
_
_
0 0 1 0
0 0 0 1
1 0 0 0
0 1 0 0
_
_
_+ Im[V
AA
]
_
_
_
0 0 i 0
0 0 0 i
i 0 0 0
0 i 0 0
_
_
_
= Re [V
AA
]
x
Im[V
AA
]
y
(49)
Combine these result, we get [1]
H = v
F
(i

A
z
K/2) + v
F
(50)
where we have introduced the non-abelian gauge potential

A = (
x
A
1x
+
y
A
2x
,
x
A
1y
+
y
A
2y
) and =
Re [V
AA
]
x
Im[V
AA
]
y
.

A is non-abelian gauge eld because of [

A(r),

A(r

)] = 0
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