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Laser induced distortion of band structure in solids: an analytic model

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27th Annual International Laser Physics Workshop (LPHYS'18) IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

Laser induced distortion of band structure in solids:

an analytic model
S. Varró1,2 , P. Földi2,3 and I.F. Barna1,2
1
Wigner Research Centre for Physics of the Hungarian Academy of Sciences
Konkoly-Thege Miklós út 29 - 33, H-1121 Budapest, Hungary
2
ELI-HU Nonprofit Kft., Dugonics Tér 13, H-6720 Szeged, Hungary
3
Department of Theoretical Physics, University of Szeged, Tisza L. körút 84 - 86,
H-6720 Szeged, Hungary
E-mail: varro.sandor@wigner.mta.hu

December 2018

Abstract. We consider a spatially periodic (cosine) potential as a model for a

crystalline solid that interacts with a harmonically oscillating external electric field.
This problem is periodic both in space and time and can be solved analytically
using the Kramers-Henneberger co-moving frame. By analyzing the stability of the
closely related Mathieu-type differential equation, the electronic band structure can
be obtained. We demonstrate that by changing the field intensity, the width of the
zero-field band gaps can be drastically modified, including the special case when the
external field causes the band gaps to disappear.

Keywords: Band structure of crystalline solids, Metal-insulator transitions

1. Introduction

The band-structure plays a fundamental role in our understanding of electronic,

transport and also optical properties of crystalline solids. From the theoretical
viewpoint, however, the calculation of the band structure for a given material requires
computationally expensive numerical approaches. In the following we chose a different
route, by focusing on an analytic model that does not aim to reproduce all the
properties of a specific crystal, but provides a clear, transparent physical picture for
the modification of the band structure in strong, oscillating external fields.
Theoretical methods for obtaining the electronic band structure fall into two
categories [1]: ab initio and empirical approaches. Hartree-Fock, Configuration
Interaction (CI) or Density Functional Theory (DFT) methods calculate the electronic
structure from first principles, i.e., without the need for any empirical fitting parameters.
Practically, these methods utilize a variational approach to calculate the ground state
energy of a many body system, which is defined at the atomic level. Such calculations
today are performed using ∼ 1000 atoms and, consequently, they are computationally

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27th Annual International Laser Physics Workshop (LPHYS'18) IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

expensive. In contrast to ab initio methods, there are approaches (such as the

Orthogonalized Plane Wave (OPW) [2] method, tight-binding [3] approximation, k · p
theory [4], or local [5] and non-local [6] empirical pseudopotential method (EPM)) that
strongly involve empirical parameters to fit experimental data. (E.g., the band-to-band
transitions at specific high-symmetry points that are derived from optical absorption
experiments.) The appeal of these methods is that the electronic structure can be easily
calculated by solving a single-electron Schrödinger wave equation.
Here we concentrate on the fundamental physical mechanisms, and consider a one-
dimensional lattice of positive ions as a model. According to Bloch’s theorem [7],
the solution of the Schrödinger equation for a periodic potential can be written as
ψ(x) = eikx u(x), where u(x) is a periodic function which satisfies u(x + Λ) = u(x), with
Λ being the lattice constant. As it is known, the band structure corresponding to specific
periodic potentials can be obtained, the example that appears in most textbooks is the
Kronig-Penney model (see e.g. [9] and also [10] for more recently obtained results), but
the case of the cosine potential can also be treated analytically.
Tzoar and Gersten [11] were the first who examined the band structure of the
Dirac comb limit of the Kronig–Penney model in intense laser fields. Later, Faisal and
Genieser [12] calculated the exact dispersion relation in a strong external field. High-
order harmonic generation (HHG) is also possible on periodic structures as was shown by
Faisal and Kaminsky [13]. Questions related to the choice of the electromagnetic gauge
for the description of the process of HHG were also considered [14]. Masovic et al. [15]
calculated the band structure of a solid in external laser field where the one-dimensional
Kronig–Penney model was chosen and the influence of the laser field was taken into
account by a train of periodic Delta-kick pulses. To calculate statistical entropy measure
or the Fisher-Shannon information [16] of this kind of potentials is also an interesting
question. For recent results based on Keldysh cycle-averaged nonperturbative approach,
see [17].
Discussion of additional periodic potentials, including the detailed calculations of
bandgaps and the level splittings of the eigenvalues for the one-dimensional Schrödinger
equation, can be found in [18].
In the following we consider a cosine potential as a model for crystalline solids and
discuss the interaction with an external harmonic electric field. As we show, the stability
chart of the corresponding Schrödinger equation (as an ordinary differential equation)
can be obtained using the co-moving Kramers-Henneberger [19, 20] frame. The analysis
of the stability chart shows how the external field modifies the band structure.

2. Model and earlier results

In 1928, Strutt [21] solved the Schrödinger wave equation for an electron moving in a
periodic, cosine potential. He gave the solutions for two and three dimensional lattices
as well. Later several authors applied similar models to investigate the band structure
of electrons in crystals [22, 23, 24, 25, 26]. Note that this potential has the appealing

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27th Annual International Laser Physics Workshop (LPHYS'18) IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

property that around each minimum, it can be expanded into power series representing
a harmonic oscillator for small amplitudes. Thus the wave functions of tightly-bound
states will be like the solutions of the oscillator problem and can be written in terms
of Hermite functions. On the other hand, the higher lying energy levels of the problem
are similar to plane waves.
In the following we give a brief overview of Strutt’s calculation. Let’s consider the
following one-dimensional potential: V (x) = U0 cos(kx), where the spatial amplitude
U0 and the wave number k are parameters. The corresponding single-particle, time
independent Schrödinger equation reads:
h̄ 
− ϕ (x) + U0 cos(kx)ϕ(x) = ϕ(x), (1)
2m
4mU0
where the prime denotes ∂/∂x. Using the notations a = h̄8m 2 2 and q =
k h̄2 k2
, the solutions
to Eq. (1) can be written in a closed form as
   
−μ kx kx μ kx −kx
ϕ(x) = Ae 2 Φ + Be 2 Φ , (2)
2 2
 
where A, B are the integration constants, Φ kx 2
is a periodic function and μ, the
characteristic exponent, is usually a complex number. It is woth mentioning here, that
since k is real, if Re(μ) = 0 then the solution above diverges as x → ±∞. For bounded
solutions, μ, which is not arbitrary, should be purely imaginary. For given parameters,
the values of μ can be evaluated using the equation
 
2 1 √
cosh(πμ) = 1 − 2Δ(0) sin π a , (3)
2

where Δ(iμ) is a tridiagonal determinant of infinite order:

 
 . . . 
 
γ 
 −2 1 γ−2 
 
Δ(iμ) =  γ0 1 γ 0 
 
 γ2 1 γ2 
 
 . . . 

4mU0
with γ2r = q/[(2r − iμ)2 − a] bearing the dependence on a = h̄8m
2 2 and q =
k h̄2 k2
. Using
a different notation, the solutions are the so-called Mathieu C and S functions
   
kx kx
ϕ(x) = c1 C a, q, + c2 S a, q, . (4)
2 2

Figure 1 shows the stability chart of the Mathieu differential equation of Eq. (1). In
the black regions, μ is imaginary and ϕ(x) is stable, while in the white regions μ is real,
ϕ(x) is unstable and Φ(x) has a period of 2π according to [27]. Let us note the detailed
properties of the Mathieu functions can be found in the monographs [27, 28, 29, 30].

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27th Annual International Laser Physics Workshop (LPHYS'18) IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

Mathieu functions play an important role in different fields of physics or in practical

applications basically in two main categories: Boundary-values problems arising from
the solution of the two-dimensional wave equation in elliptical coordinates or in stability
and initial value problems. Without completeness, let us mention some applications
which are close to the presented problem. Meixner and Schäfke [28] used Mathieu
functions to solve the quantum mechanical problem of rotation of molecules. Aly applied
[31] the cosine potential for scattering theory. Investigating relativistic oscillators [32]
or phase space properties [33] also lead to results connected to Mathieu functions.
Maciej and Eberly [34] found new kind of electron states of hydrogen in a circularly
polarized electromagnetic field where the field-dressed eigenvalues are addressed with the
parameters of the Mathieu functions. Rozenzweig et al [35] proposed a dielectric-loaded
resonant laser accelerator where the transversal magnetic modes of the accelerating
waveguide are the Mathieu functions. Takayama [36] investigated the beam-accelerator
cavity instability known as beam breakup in a steady-state free-electron laser in the
microwave regime and found that the solutions are related to the Mathieu functions.
In the theory of waveguides [37, 38] for elliptic cylinder coordinates, the solutions are
also the Mathieu functions. It is worth mentioning at this point that our experience

Figure 1. a) The stability chart of the Mathieu equation, where all the parameters
are set to unity.
The black regions represents stable and the white regions unstable solutions. According
to [28, 30] there are series expansions available for the limiting stable solutions now
called as b2 − a2 and b3 − a3 . We will investigate the dynamics of the band gaps b2 − a2
and b3 − a3 in an external field at the point q0 = 4 which is marked by the black
vertical line.

showed that if the potential Eq. (1) is supplemented with it’s first harmonic, cos(2kx),
the solution is also available in a closed form and can be expressed in terms of the Heun
C functions. However, the detailed analysis of this two-color excitation is beyond the
scope of the present study.
Power series expansion formulae are available for the limiting curves of the stability
regions of Eq. (1) for small and large arguments [28, 30]. In Fig. 1., four such curves,

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27th Annual International Laser Physics Workshop (LPHYS'18) IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

a2 , a3 , b2 , b3 , are present for small arguments which means x < 10. The corresponding
polynomials are the following:

5 2 763 4 1002401 6 1669068401 8

a2 (q) = 4 + q − q + q + q + ...
12 13824 79626240 458647142400
1 5 289 21391
b2 (q) = 4 − q 2 + q4 − q6 + q 8 + ...
12 13824 79626240 458647142400
1 1 13 4 5 1961 609
a3 (q) = 9 + q 2 + q 3 + q − q5 − q6 − q 7 + ...
16 64 20480 16384 23592960 104857600
1 1 13 4 5 1961 609
b3 (q) = 9 + q 2 − q 3 + q + q5 − q6 + q 7 + ...(5)
16 64 20480 16384 23592960 104857600
These are essential results to investigate the dynamics of the band gaps represented by
the finite open intervals (b2 ...a2 ) and (b3 ...a3 ) later on.

3. The role of the external field

Let us now consider the external field in dipole approximation, i.e., by neglecting its
spatial variance. We assume E = E0 sin(ωt), where E0 is the maximal field strength
and ω is the angular frequency of the applied field. Using the Kramers-Henneberger
[19, 20] co-moving frame the interaction can be reformulated as follows

V (x) = U0 cos(kx + kα0 sin[ω0 t]). (6)

With the dimensionless

 intensity parameter (or the normalized vector potential) μ =
W
8.55 · 10−10 I( cm 2 )λ(μm), the factor of kα0 can be expressed with the help of the

external field wavelength λ and the lattice constant Λ = 2π/k in the following way:
kα0 = μ Λλ .
At this point we should mention that for metals in general (like gold or silver) in
an 800 nm wavelength Ti:sapphire laser field, the factor Λλ is around 2000, which is the
ratio we use in the following calculations. If μ is smaller than unity, the non-relativistic
description in dipole approximation is valid. (For 800 nm laser wavelength this means
a critical intensity of I = 2.13 · 1018 W/cm2 for electrons.)
Applying the trigonometric addition formula we get

cos[kx + kα0 sin(ω0 t)] = cos(kx) cos[kα0 sin(ω0 t)] − sin(kx) sin[kα0 sin(ω0 t)]. (7)

Using the well-known Jacobi-Anger formulae


∞
ikα0 sin(ωt)
cos[kα0 sin(ω0 t)] = [e ]= Jn (kα0 ) cos(nωt) =
n=−∞

∞ 
∞
J0 (kα0 ) + [1 + (−1)2 ]Jn (kα0 ) cos(nωt) = J0 (kα0 ) + 2 Jn (kα0 ) cos(nωt) (8)
n=1 n=2,4,...

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27th Annual International Laser Physics Workshop (LPHYS'18) IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

and

∞
ikα0 sin(ωt)
sin[kα0 sin(ω0 t)] = [e ]= Jn (kα0 ) sin(nωt) =
n=−∞

∞ 
∞
2
J0 (kα0 ) + [1 + (−1) ]Jn (kα0 ) sin(nωt) = 2 Jn (kα0 ) sin(nωt), (9)
n=1 n=1,3,...

the effective laser-dressed potential is obtained by averaging over an optical period

Ṽ (x) = U0 J0 (kα0 )cos(kx)]. (10)

Note that this averaging procedure is valid provided all other relevant processes
are considerable slower than the oscillation of the laser field. For narrow-bandgap
semiconductor crystals, the optical resonance corresponds to the far infrared regime,
which means a time scale which is at least a factor of ten longer than the optical period
of the applied laser field. Additionally, since we assumed monochromatic excitation,
sub-cycle effects play no role, similarly to [17].
The solution of the Schödinger equation is now modified as

kx kx
ϕ̃(x) = c1 C a, q̃, + c2 S a, q̃, , (11)
2 2
 
where the new potential depth parameter is the following q̃ = q · J0 μ Λλ . Note that the
solutions remain the same, however the stability regions are scaled by√the zeroth√order
λ
√ Bessel function. For the sake of transparency, we define μ̃( I) = Λ μ( I) =
modified
C × I as the scaled dimensionless intensity parameter as a natural unit. For λ = 800
nm and Λλ = 2000, the scaling constant has the value of C = 1.368 × 10−6 . Figure 2
presents the band gaps (b2 − a2) and (b3 − a3) at the original potential depth parameter
q0 = 4 (which is marked by the black vertical line in Fig. 1. ) as the function of
the external field intensity. Note that the first three zeros are at 5.78, 30.48, 74.8, in
accordance with the behavior of the Bessel functions. At these intensities the system
becomes completely conductive.
This effect is called laser induced insulator-metal transition which has already been
experimentally observed in various condensed matter systems, like doped manganites
[40], thin films of C60 [41] or in vanadium sesquioxide V2 O3 [42]. These are special cases
of the more general metal-to-nonmetal transitions which were intensively studied in the
last decades [43].

4. Summary

We investigated the dynamics of electron motion in a periodic potential and performed

the stability analysis of the corresponding ordinary differential equation. Working in
the Kramers-Henneberger frame, it was shown that in an external harmonic field the
stability charts are modified, and at certain external field intensities the system becomes
completely conductive (since all the band gaps disappear). To emphasize the generality

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27th Annual International Laser Physics Workshop (LPHYS'18) IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

Bandgap b2  a2

5

2
0 10 20 30 40 50 60 70
C Intensity
11.0
Bandgap b3  a3

10.5

10.0

9.5

9.0
0 10 20 30 40 50 60 70
C Intensity

Figure 2. a) The width of the (b2 − a2 ) band gap at the original potential depth
parameter q0 = 4 as a function of the field intensity. The upper line is for a2 and the
lower one is for b2 . b) The same for the next band gap (b3 − a3 ).

of our approach, let us note that a similar procedure can be followed for the description
of the vibrations of diatomic molecules [39].

5. Acknowledgment

The ELI-ALPS project (GINOP-2.3.6-15-2015-00001) is supported by the European

Union and co-financed by the European Regional Development Fund. This work was
also supported by the European Social Fund under contract EFOP-3.6.2-16-2017-00005.

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IOP Conf. Series: Journal of Physics: Conf. Series 1206 (2019) 012005 doi:10.1088/1742-6596/1206/1/012005

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