Graphene Tight Binding
Graphene Tight Binding
Graphene Tight Binding
Marco Cariglia
Departamento de Fı́sica, Universidade Federal de Ouro Preto, 35400-000 Ouro Preto MG, Brazil
School of Pharmacy, Physics Unit, Università di Camerino, 62032 - Camerino, Italy and
Dipartimento di Fisica e Astronomia, Università degli studi di Padova, via F. Marzolo 8, 35131 Padova, Italy
Roberto Giambò
School of Science and Technology, Mathematics Division,
University of Camerino, 62032 - Camerino, Italy
arXiv:1611.06254v3 [cond-mat.mes-hall] 28 Apr 2017
Andrea Perali
School of Pharmacy, Physics Unit, University of Camerino, 62032 - Camerino, Italy and
INFN, Sezione di Perugia, 06123 - Perugia, Italy
We show that in AB stacked bilayer graphene low energy excitations around the semimetallic
points are described by massless, four dimensional Dirac fermions. There is an effective reconstruc-
tion of the 4 dimensional spacetime, including in particular the dimension perpendicular to the
sheet, that arises dynamically from the physical graphene sheet and the interactions experienced
by the carriers. The effective spacetime is the Eisenhart-Duval lift of the dynamics experienced
by Galilei invariant Lévy-Leblond spin 21 particles near the Dirac points. We find that changing
the intrinsic curvature of the bilayer sheet induces a change in the energy level of the electronic
bands, switching from a conducting regime for negative curvature to an insulating one when
curvature is positive. In particular, curving graphene bilayers allows opening or closing the
energy gap between conduction and valence bands, a key effect for electronic devices. Thus using
curvature as a tunable parameter opens the way for the beginning of curvatronics in bilayer graphene.
curvature affects the local energy density and the elec- tion Hλ = Eλ are
tronic structure. This is a kinematical effect that arises ~vF κ̄ ~vF κ
from the bound motion in a curved space, and is differ- λ1 = 1 , λ2 = , λ3 = σ , λ4 = σ , (2)
ent in nature from the electrical gating effect, that is due E E
to interaction with external fields. This provides a new where κ̄ is the complex conjugate of κ, λj (j = 1, . . . , 4)
mechanism to generate a gap in the energy levels. are the components of the eigenvectors, and the energy
The outline of the paper is the following. In Section II E satisfies the consistency condition
we begin showing that the quasi–free excitations in AB
stacked bilayer graphene obey, in the low energy limit, E 2 − |~vF κ|2 = σγE , σ = ±1 . (3)
the Galilei invariant Lévy-Leblond equations for a spin For each value of τ there are 4 solutions: for σ = ±1
1
2 particle. In Section III we demonstrate that these so- there are two eigenvalues of the energy. The spectrum
lutions can be lifted to solutions of the massless Dirac is valley degenerate, while the spinors (2) are not. We
equation in 4D Minkowski space. Next, we generalize this group the eigenvalues in two families:
geometrical construction first in Section IV by addition
of a transverse, constant magnetic field, and then in Sec-
" r #
(±) iγ γ2 2
tion V, considering a curved 2D sheet of bilayer graphene Ei = ± (−1) + + |~vF κ| , i = 1, 2. (4)
2 4
and discussing its consequences on the electronic proper-
ties. In particular, the energy band gap is evaluated as (±)
a function of the curvature radius. Positive (resp. nega- The E1 bands touch at |κ| = 0 and make bilayer
(±)
tive) curvature of the bilayer graphene is associated with graphene a semi-metal, while the E2 bands are sep-
insulating (resp. metallic) behavior of the system. Pos- arated by a distance 2γ.
sible applications of curvatronics are finally outlined in For low values of κ all bands grow quadratically, which
the concluding Section VI. indicates non-relativistic behavior. In fact as we show in
the rest of this section the low energy excitations satisfy
the Lévy-Leblond equations: non-relativistic, Galilei in-
II. LOW ENERGY SOLUTIONS OF THE variant equations for a spin 12 particle of mass m [24].
EFFECTIVE HAMILTONIAN IN AB BILAYER These were written in 1967 as a non-relativistic limit of
GRAPHENE the Dirac equation, and proved that the g = 2 Landé fac-
tor for the electron is not a relativistic property. In our
The electronic band structure of graphite was stud- case the mass is proportional to the hopping parameter
ied in 1947 using a tight-binding model by Wallace [22]. γ.
Nowadays we know that for graphene there exist pairs of We expand the solutions to leading order in the dimen-
sionless parameter = ~vFγ |κ| . For the E1 bands
(±)
Dirac points K and K 0 at the corners of the first Brillouin
zone in momentum space, such that excitations with mo- γ γ
mentum sufficiently close to K or K 0 display a linear dis- λ2 = ± + O () , λ3 = ±σ + O () , (5)
~vF κ ~vF κ̄
persion relation, and we call these points ’valleys’. The
distinct honeycomb lattice of graphene decomposes into while for the E2
(±)
bands
two inequivalent A and B triangular lattices and these
excitations are described by a massless, covariant, con- ~vF κ̄ ~vF κ
+ O 3 , + O 3 . (6)
tinuum theory for two degrees of freedom in two dimen- λ2 = ± λ3 = ±σ
γ γ
sions, obtained from the Dirac equation in the plane.
The recent reference [23] contains technical details and a The Lévy-Leblond equations are written in terms of two
literature overview. time-dependent spinors χ1 (t), χ2 (t) with two compo-
We start from the low energy limit tight-binding model nents:
Hamiltonian of AB stacked bilayer graphene close to the i~ ∂t χ2 + i~vF Dχ1 = 0 , (7)
K or K 0 points 2mvF
Dχ2 − i χ1 = 0 , (8)
0 ~vF κ 0 γ
~
~v κ̄ 0 0 0 where D = iσ j kj is the 2–dimensional Dirac operator
HK,K 0 = F , (1)
0 0 0 ~vF κ in phase space and the σ j are the Pauli matrices in the
γ 0 ~vF κ̄ 0 standard basis. We replaced the speed of light c in the
c
original work with the relevant speed vF ∼ 300 here.
where κ = τ kx +iky is the wave number of the excitation. Solutions of (7), (8) can be obtained from (5) and (6).
τ = ±1 denotes the Hamiltonian relative to the K or K 0 (±)
For E = E1 and τ = 1
point, γ ∼ 0.4eV is the hopping parameter between A1
|~vF κ|2
and B2 sites, while vF ∼ 106 ms−1 is the Fermi velocity χ1 (t) = e∓i ~γ t T
(λ1 , σλ4 ) , (9)
in a graphene monolayer close to the Dirac points. |~vFκ|2
∓i ~γ t T
The eigenvectors associated with the eigenvalue equa- χ2 (t) = e (λ2 , σλ3 ) , (10)
3
E
where Ẽ = √2~eBv and similarly for γ, which agrees
F
V. EXTENSION TO CURVED SPACE:
with the formulae reported in the literature, see e.g. [23, CURVATRONICS
Eqn. (2.49)]. In particular for the n = 0 level there is
no gap opening: this effect is the same in the case of the
pseudo-magnetic fields arising from strain, when present. To extend the example of the classical free point par-
In the next section we will show that instead intrinsic ticle examined above, let us consider a generic 2D Rie-
curvature of the surface can open a gap: this underlies mannian space M with metric
the difference between the effects of strain and those of
g = gij (x)dxi dxj ,
curvature. The remaining spinor components are
√ and the classical theory of a particle of mass m and elec-
n+1 √ Ẽ 2 − (n + 1) tric charge e on M, interacting with a scalar potential
ϕ2 = ψn+1 , ϕ3 = n ψn−1 , (16)
Ẽ Ẽ 2 γ̃ V and an electromagnetic field with vector potential Ai ,
Ẽ 2 − (n + 1) both possibly depending on position and time. In this
ϕ4 = ψn . (17) case the Hamiltonian is given by
Ẽγ̃
Now we examine the low energy limit and show that is g ij
is again described by the Lévy-Leblond equations. For H= (pi − eAi )(pj − eAj ) + V .
† † 2m
B = 0 it must be ππ +π 2
π
= |~κ|2 , while for finite B
ππ † +π † π Then Eisenhart-Duval lift is given by the 4D Lorentzian
we have = 2~eB(N + 1/2), where N = a† a is
2 metric
the number operator. Therefore we take the limit B →
0 together with n → +∞ so that 2~eBvF2 (n + 1/2) ∼ 2e 2V
ds2 = gij dq i dq j + Ai dq i du + 2dudv − du2 ,
|~vF κ|2 << γ 2 . In this limit the Landau levels of bilayer mvF mvF2
5
where q i = (x, y), Ai (q, u) and V (q, u) are the vector and
scalar potential. Note that, the external potentials do
not depend on the transverse v direction, as pointed out
above. To see that this is correct one can calculate the
geodesic Hamiltonian from the metric above obtaining
a) R < 0 b) R = 0 c) R > 0
g ij e pv e pv pu pv V
H= (pi − Ai )(pj − Aj ) + + 2 2 p2v .
2m mvF mvF m m vF FIG. 2. Structures of bilayered graphene for different values
of the 2D curvature. R < 0 corresponds to hyperbolic geom-
Setting pv = mvF , and H = 0 for null geodesics we obtain etry, R = 0 to the flat graphene bilayer, R > 0 to spherical
the condition geometry.
vF pu = −H . (23) ER (meV)
400 1.16nm
If we define a new variable t by u = vF t then the equa-
tion above says that H, the generator of time translations 5
300
for the original dynamical system in 2D, can be identified 4
the hexagonal cell. Experimental values of the energy (25) arises directly from the term
contribution that can be measured by ARPES photoe-
mission spectroscopy are of the order of EA = 10−3 eV : 1
[∇i , ∇j ] = Rijlm Γlm (27)
requiring that the curvature effects are measurable with 4
photoemission results in the constraint lR ≤ 23nm. This
is well within the typical curvature scale of interest in that expresses the non-commutation of (spinorial) covari-
graphene systems [43–45]. The scalar curvature of the ant derivatives in curved space. In other words the gap
surface has been discussed in the context of curved mono- arises from the properties of propagation of fields in the
layer graphene in [46], where it has been associated to an curved space, that are required by covariance and by con-
effective pseudomagnetic field. sistency with the bound motion.
In the literature for monolayer graphene, curvature
The case V = 0, B = 0 can be studied in terms of
is in connection with two opposite effects on electronic
the eigenvalues p of the spinorial momentum operator Π,
p2
states: in an earlier work using a continuum model pos-
proportional to the Dirac operator: then E = 2m . For ex- itive curvature was found to repel charges, and negative
ample in the case of a sphere of radius lR the eigenvalues curvature to attract them [50], while more recent work
are known [47], and the quantized energy is that uses the Dirac equation on a curved background
found that positive curvature conical defects are associ-
~2 vF2 ated to an increase in the DOS, and viceversa for nega-
E = ±n2 n ∈ Z∗ , (26)
2γ
lR tive curvature [1, 51]. On the one hand the results of [50]
should provide a refinement, smaller and in the opposite
where no zero-modes of the Dirac operator exist on the direction, of analyses based on the connectivity of single
sphere. The expression is valid for lnR > ~vγF = 1.16nm, sites. On the other hand it is unclear if the results of
and describes the two touching energy bands, as well as [1] are due to the singularity or to the curvature: conical
the departure from γ of the non-touching bands. defects are singular points with zero intrinsic curvature,
and the effects described are very localized, disappear-
Our results imply that for a positive curvature surface ing a few lattice constants away from the defect. Our
the energy of + bands will be shifted higher, while the approach describes long range curvature and therefore is
energy of the − bands will be shifted lower, due to the complementary to that of [51]. In fact it is a second order
sign change in the effective mass. Therefore the shifted effect: the energies in [1] are of the order of Eloc = ~v
lR ,
F
E1 bands will make the bilayer graphene a semiconduc-
while those in our model, using the value of m in (25),
tor with a tunable band–gap proportional to R. In Fig. ~2 v 2
(+) (−)
3 the energy band gap ER = E1 − E1 is plotted are Egeom = 2γl2F . In fact these are the two allowed
R
as a function of the curvature radius lR , for positive combinations of parameters with which one can build
constant curvature. Considering for instance the range an energy. Then our earlier requirement of low energy
3nm< lR < 4nm, Fig.3 shows that the band gap is in ~2 vF2 R << γ 2 implies Egeom << Eloc .
the range ER ' 40 ÷ 60meV , already enough to suppress These results are important in the development of
thermal broadening and thermal excitations across the graphene based curvatronics as they give a powerful tool
bands at or below room temperature. Band gap open- to describe the local effect of curvature on electronic
ing in bilayer graphene of energies of the order shown states in (25). They are also important in the fundamen-
in Fig.3 have been obtained by electric field gating as tal understanding of bilayer graphene and can be applied
measured in Ref.[49], following the earlier prediction of to other 2D materials with massive quasiparticles.
Ref.[48]. On the other hand, negative curvature makes
the material a conductor to leading order. Negative cur-
vature can be applied to 2D semiconducting systems, as VI. CONCLUSIONS
bilayer graphene with a band gap induced by an exter-
nal potential, to reduce or close the band gap, increasing We have shown that the low energy limit of the contin-
progressively their metallic behavior. uum tight-binding model for AB stacked bilayer graphene
The reader might wonder what is the physical reason is given by the Galilei invariant Lévy-Leblond equations.
behind the opening of a gap due to curvature, and if there Using the Eisenhart-Duval lift we proved that the low
is any relation with the previously known phenomenon energy excitations satisfy the massless Dirac equation in
of tunable gap opening by electrical gating. As remarked an effective 4D Lorentzian geometry that reconstructs
in [49], a crucial reason why electrical gating opens a the full space. The parabolic dispersion relations of bi-
gap is that it breaks the inversion symmetry of bilayer layer graphene look conical from a 4D perspective. We
graphene. We have investigated this issue and found presented detailed evidence for free bilayer graphene and
that curvature does not break the inversion symmetry. bilayer graphene with a transverse, constant magnetic
Rather, while electrical gating is a dynamical effect, i.e. field. Application to a curved 2D sheet yields a simple
due to the interaction with an external field, the gap and powerful relationship between the Ricci curvature of
opening that we discuss in this work is kinematical in the surface and the local energy of the excitations, that
nature. The R term present in the Schrödinger equation arises from kinematical effects. The theory models the
7
effect of long range curvature and is complementary, but ferent effects and generate topological transitions [53].
with opposite behavior, to the theory of curvature gen-
erated by local defects. Our results open the way to cur-
vatronics for tuning the electronic properties of graphene ACKNOWLEDGMENTS
systems by local, smooth deformations, in such a way to
allow and control a continuous crossover from metallic to We would like to thank L. Covaci, L. Dell’Anna, M.
semiconducting behavior and viceversa. Our geometrical Doria, C. Duval, P. Horváthy, A. Marcelli, D. Neilson
approach can be also applied to other ultrathin materials and M. Zarenia for useful discussions. M. Cariglia ac-
and tested on naturally curved systems, as fullerens with knowledges CNPq support from project (205029/2014-
their number of carbon atoms controlling the curvature, 0) and FAPEMIG support from project APQ-02164-14.
including fullerens with concentric onion-like structures A. Perali acknowledges financial support from the Uni-
having a spherical bilayer of carbon atoms generating a versity of Camerino under the project FAR “Control
band gap [52]. Geometrical effects are also relevant for and enhancement of superconductivity by engineering
metamaterials with interesting topological properties, in materials at the nanoscale”. We acknowledge the col-
which positive or negative curvature may induce very dif- laboration within the MultiSuper International Network
(http://www.multisuper.org) for exchange of ideas and
suggestions.
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