ISSN 1063-7826, Semiconductors, 2018, Vol. 52, No. 3, pp. 335–340. © Pleiades Publishing, Ltd., 2018.

Original Russian Text © S.Yu. Davydov, 2018, published in Fizika i Tekhnika Poluprovodnikov, 2018, Vol. 52, No. 3, pp. 353–358.

CARBON
SYSTEMS

Electron–Electron and Electron–Phonon Interactions in Graphene

on a Semiconductor Substrate: Simple Estimations
S. Yu. Davydova, b*
a Ioffe
Institute, St. Petersburg, 194021 Russia
b St. Petersburg National Research University of Information Technologies, Mechanics, and Optics,
St. Petersburg, 197101 Russia
*e-mail: Sergei_Davydov@mail.ru
Submitted May 25, 2017; accepted for publication June 22, 2017

Abstract—The problem of epitaxial graphene formed on a semiconductor substrate is considered in the con-
text of the extended Hubbard and Holstein–Hubbard models for electron–electron and electron–phonon
interactions. The Haldane–Anderson model is chosen for the density of states of the substrate. Three regions
of the phase diagram, specifically, spin- and charge-density waves and a spin- and charge-homogeneous
paramagnetic state are considered. For a number of special cases used as examples, the similarities and dif-
ferences of the electron states of graphene on semiconductor and metal substrates are demonstrated. It is
shown that the main difference arises, if the Dirac point of graphene lies within the band gap of the semicon-
ductor. Numerical estimations are performed for a SiC substrate.

DOI: 10.1134/S1063782618030090

1. INTRODUCTION and the density of states (DoS) is never zero. This is

The influence of Coulomb repulsion on the elec-
tronic spectrum of free graphene (FG) is the subject of
a considerable number of studies (see, e.g., [1–8]). In
studies, a popular model is the standard Hubbard
model (HM) which takes into account the intra-
atomic correlation of electrons U (one-center repul-
sion). The extended version of the HM, i.e., the
extended Hubbard model (EHM) which additionally
includes the interatomic interaction of electrons G
(intercenter repulsion) is used as well. In the context of
the HM and EHM, it is possible to determine the
regions of parameters that provide the homogeneous
Dirac semimetal (SM) state, in which each carbon
atom corresponds to one electron with zero total spin
moment, and states with inhomogeneous spin and
charge distributions of electrons among the sublat-
tices, i.e., spin-density waves (SDWs) and charge-
density waves (CDWs). In contrast to the Dirac SM
state exhibiting a zero-gap electronic spectrum, the
SDW and CDW states in FG exhibit a gap and are
Mott insulators.
In [9], the EHM was used to describe epitaxial
graphene (EG) on a metal substrate and to determine
the boundaries of the SM, SDW, and CDW regions.
Among other things, it was shown that, in contrast to
the spectrum of FG, the spectrum of EG on metal in
the SDW and CDW states does not involve gaps (i.e.,
regions of forbidden states), the spectrum of EG in the
SM state in the vicinity of the Dirac point is nonlinear,
because of the fact that the DoS corresponding to the
conduction band of the metal is finite in the entire
energy region.
In this study, the EHM [9] is applied to the
description of single-layer graphene on a semiconduc-
tor. We here use also the results obtained in [10], where
the electronic structure of graphene-like compounds
on a semiconductor substrate was studied. The point is
that, in the general case, consideration for electron
correlations in graphene brings about a difference
between the occupation numbers nA and nB of sublat-
tices A and B of graphene. The same situation (nA ≠ nB)
takes place in graphene-like ANB8 – N binary com-
pounds as well, since the sublattices A and B are occu-
pied by chemically different atoms. It is worth noting
that the inequality nA ≠ nB corresponds to the presence
of a gap in the electronic spectrum and the DoS. Thus,
graphene in the SDW or CDW state is formally equiv-
alent to a graphene-like compound.
In studying the influence of electron–phonon
interaction, it is convenient to use the Holstein–Hub-
bard model (HHM) which takes into account also
electron–electron repulsion (as a rule, one-center
repulsion) [11–20]. The HHM is applied to the
description of superconductivity (including high-tem-
perature superconductivity), SDWs and CDWs, and
polarons and bipolarons in three-, two- and one-
dimensional (3D, 2D, and 1D) lattices, and clusters.

335
336 DAVYDOV

In [21], a model of EG on metal is proposed. The
model combines the EHM and the Holstein model
(extended Holstein–Hubbard model (EHHM))
which describes the interaction of a band electron with
an Einstein phonon. As in [9], three regions of the
phase diagram, i.e., the SDWs, CDWs, and the state
homogeneous in spin and charge are considered. Here
we extend the results of [21] to the case of a semicon-
ductor substrate.
Thus, the purpose of this study is to clarify the
question of how the band gap in the electronic spec-
trum of the substrate influences the states of EG, if
these states are formed not only due to the kinetic
exchange, or t interaction (see below), but due to elec-
tron correlations and electron–phonon coupling as
well.
2. ELECTRON–ELECTRON REPULSION
2.1. General Relations
In [9], it is shown that, in the Hartree–Fock
approximation, the diagonal Green’s functions of EG
for the sublattices A and B in the EHM are

σ ΩσB( A) + i Γ(ω)
G AA (BB )(ω, k) = , (1)
(ΩσA + i Γ(ω))(ΩσB + i Γ(ω)) − t 2 f 2(k)
f (k) = 3 + 2cos(k x a0 3) + 4cos(k x a0 3/2)cos(3k y a0 /2). (2)

Here, k = (kx, ky) is the wave vector for electron sion for the DoS of an EG planar sheet on a semicon-
motion in the graphene-sheet plane; a0 are the spacing ductor as
between nearest neighbors in graphene, ω is the
Γ(ω) |ξ + Bσξ + Cσ |
4 2
energy variable; t is the energy of electron transfer ρσ (ω) =
EG
ln
between nearest neighbors in graphene (kinetic πξ2 Cσ
exchange); (4)
σ⎛
2Ω 2ξ + Bσ
2
Bσ ⎞
+ 2 ⎜
− arctan
 σ ⎟⎠
arctan .
ΩσA(B ) = ω − εσ(ω) ∓ Δ σ(ω), 2εσ(ω) = (ε Aσ + ε Bσ ), πξ ⎝ 4Γ(ω)Ωσ 4Γ(ω)Ω
Here, Ω  σ = ω − ε σ , 2ε σ = (ε Aσ + ε Bσ ), 2Λσ =
2Δ σ(ω) = (ε Aσ + ε Bσ ), ε A(B )σ = ε A(B )σ + Λ(ω),
(ε Aσ − ε Bσ ) , ξ = t 2π 3, Gσ = −2(Ω  2σ − Δ 2σ − Γ2sc(ω)),
where σ is the spin-indicating superscript and sub-
script; and Cσ = (Ω  2σ − Δ 2σ )2 + Γ2sc(ω)(Γ2sc(ω) + 2Δ 2σ + 2Ω
 2σ ).
The energy levels εAσ and εBσ of atoms of the sublat-
Γ(ω) = πV 2ρsub (ω), tices are determined as
and ε A ↑,↓ = ε0 + Λ(ω) + U (a ∓ b + c ∓ d )/2 + zG (a − c),
∞
ε B ↑,↓ = ε0 + Λ(ω) + U (a ∓ b − c ∓ d )/2 + zG (a + c). (5)
Λ(ω) = V 2P ∫
−∞
d ω 'ρsub (ω')/(ω − ω'),
Here, z = 3 is the number of nearest neighbors in
graphene and the parameters a, b, c, and d are related
where ρsub(ω) is the DoS of the substrate, are the to the occupation numbers of atoms of the sublattices
broadening and shift functions, respectively; V is the nAσ and nBσ by the expressions
matrix element of graphene–substrate interaction;
and P is the symbol of the principal value. 2a = nA ↑ + nA ↓ + nB ↑ + nB ↓,
The electronic spectrum of the system is deter- 2b = nA ↑ − nA ↓ + nB ↑ − nB ↓,
mined from the equation ΩσAΩσB = t 2 f 2(k) (the real 2c = nA ↑ + nA ↓ − nB ↑ − nB ↓,
(6)
poles of Green’s function (1)), which gives 2d = nA ↑ − nA ↓ − nB ↑ + nB ↓,
E ±σ(ω, k) = εa (ω) ± Rσ(ω, k), so that we have
nA ↑,↓ = (a ± b + c ± d )/2, nB ↑,↓ = (a ± b − c ± d )/2.
Rσ(ω, k) = Δσ(ω) + t f (k).
2 2 2
(3)
The energy of the system is
In (3), the minus sign corresponds to the valence π
band, and the plus sign to the π* conduction band. E = ∑ε
α,σ
ˆασ
ασ n −U ∑n α
α↑ nα↓ − zGnA nB
In accordance with the results of [9, 10], where the εF −εασ (7)
function f(k) was described in the low-energy approx-
imation f(k) ≈ 2a0|k|/2 [1], we write the general expres-
+ ∑ ∫
α,σ
σ
Ωσρα (Ωσ )d Ωσ + Esub,
−∞

SEMICONDUCTORS Vol. 52 No. 3 2018

 ELECTRON–ELECTRON AND ELECTRON–PHONON INTERACTIONS
where εF is the Fermi level, ρσα (Ωσ ) is the DoS for the
sublattice α = (A, B) (per atom), and Esub is the contri-
bution of the substrate to the energy of the system.
To specify the broadening function Γ(ω) and the
shift function Λ(ω), it is necessary to preset the DoS of
the semiconductor substrate ρsub(ω). To do this, we
choose the Haldane–Anderson model (see, e.g.,
[22, 23]). In accordance with this model, we have
⎧ρsc, |ω| > E g /2,
ρsub (ω) = ⎨ (8)
⎩0, |ω| ≤ E g /2,
where ρsc = const and zero energy corresponds to the
middle of the band gap Eg. Then the broadening func-
tion is Γ(ω) = Γsc = πV2ρsc at |ω| > Eg/2 and Γ(ω) = 0
at |ω| ≤ Eg/2. The shift function Λ(ω) is
Γsc ω − E g /2
Λ(ω) = ln . (9)
π ω + E g /2
The set of formulas (1)–(9) completely defines the
problem formulated above. The densities of states
expressed by formula (4) were considered at different
relations between the parameters of the problem pre-
viously (see [9, 10, 22, 23] and references therein).
Similarly to what was done in [9], we consider a num-
ber of special cases for illustration.
2.2. Graphene–Semiconductor Heterojunctions
At first, we consider FG assuming V = 0. In this
case, the functions Γ(ω) and Λ(ω) are identically zero,
and we obtain the DoS of FG as
⎧2|Ωσ | . R ≥ |Ω | ≥ |Δ |,
⎪ σ σ σ
ρFG
σ (Ωσ ) = ⎨ ξ2 (10)
⎪⎩0, |Ωσ | < |Δσ |, |Ωσ | > Rσ.
Here, Ωσ = ω − εσ , 2εσ = (ε Aσ + εBσ ), 2Δσ =
(ε Aσ − εBσ ) , Rσ = ξ2 + Δ2σ , and εA(B)σ = ε A(B )σ at
Λ(ω) = 0 (see [9]). As in [9], we assume ε* ≡
ε0 + a(U /2 + zG ) = εF; then we obtain a = 1 and nA,B =
1 ± c. If the total magnetization of the unit cell of
graphene is zero (i.e., b = 0), for the spin momenta
mA,B = nA ↑,B ↑ − nA ↓,B ↓ , we obtain the equality mA =
–mB = d corresponding to the antiferromagnetic state.
In this case, the phase diagram of FG involves three
regions [9]: the zero-gap SM state, which is homoge-
neous in charge and zero spin and described by the
dispersion relation E ±σ (k) = ±t |f (k)| ; the SDW state
corresponding to the dispersion relation E ±σ (k) =
± (dU /2)2 + t 2 f 2(k); and the CDW state with the dis-
persion relation E ±σ (k) = ± c 2(U /2 − zG )2 + t 2 f 2(k).
It can be easily seen that the boundary between the
SDW and CDS states is defined by the condition
zG = U.
SEMICONDUCTORS Vol. 52 No. 3 2018
337
Now, we pass to EG. Figure 1 in [10] schematically
illustrates different cases of mutual arrangement of
energy bands upon contact between a graphene-like
compound and a semiconductor substrate with no
interaction between them. These energy diagrams are
analogues of common semiconductor heterojunctions
[24].
We begin from the case of a broken heterojunction
(Fig. 1d in [10], heterojunction of type III). It is clear
that, in the limit of |εσ| ≫ Eg, we essentially have the
case of EG on metal, which was considered in detail in
[9]. In fact, according to (8), the DoS of the semicon-
ductor substrate in the above-indicated energy region
is a constant, as in the case of a metal substrate [9]. It
can be easily shown that, in this limit, there is notice-
able charge transfer. In fact, at εσ < –Eg, an electron
transitions from the valence band of the substrate to
the conduction band of EG. At εσ > Eg, the process is
the reverse: an electron from the valence band of EG
tunnels to the conduction band of the substrate. Thus,
as in [9], the doping of EG results in widening of the
region of the SM state, and the effect is independent of
the sign of free charge carriers introduced into EG by
the substrate.
Let us consider this case more thoroughly. Since
|Λ(ω)| ∝ |ω|–1, we assume Λ(ω) = 0 and rewrite the set
of Eqs. (27) from [9] in the form
−Γsc tan[π(ν + c + d )/2] = δ + U (c − d )/2 − czG,
−Γsc tan[π(ν + c − d )/2] = δ + U (c + d )/2 − czG, (11)
where δ = ε* – εF. We assume |δ| ≫ Eg, a = 1 + ν, |ν| ~ 1.
At δ > 0, we have ν ~ –1, and at δ < 0, we have ν ~ 1.
If in both equations (11) the right-hand sides are pos-
itive and large, then we have ν + c + d ~ –1 and ν +
c – d ~ –1. Similarly, if the right-hand sides of equa-
tions (11) are negative and large in absolute value, then
ν + c + d ~ 1 and ν + c – d ~ 1. Hence it follows that
c = d = 0; i.e., in EG, the analogue of the SM state of
FG is formed. However, this state is not the Dirac SM
state that features a zero DoS at the Dirac point and a
linear energy dependence of the density of states near
the Dirac point. In the case under consideration, the
DoS at the Dirac point is finite, and the energy
dependence of the DoS in the vicinity of the Dirac
point is nonlinear. Thus, in the zero approximation
in the limit of |εσ| ≫ Eg, the difference between the
cases of a metal substrate and a semiconductor sub-
strate is reduced to the replacement of Γm with Γsc.
Now we pass to straddling heterojunctions of type I
(Figs. 1a, 1b in [9]). In EG, in the energy range of the
band gap, |ω| ≤ Eg/2, the function Γ(ω) is identically
zero, whereas the function Λ(ω) remains finite and
equal to zero only at ω = 0 (see (9)). Thus, the first
term in (4) is vanishing. The second term in (4) is van-
ishing as well, if the numerators of the arguments of
arctangent functions are identical in sign, i.e., satisfy
the inequality Bσ(2ξ2 + Bσ) > 0. In this case, the DoS
338 DAVYDOV
of EG is identically zero. The above inequality is satis-
fied at
 σ | < |Δσ |, |Ω
|Ω  σ | > Rσ,
where
Ω σ = ω − εσ − Λ sc(ω).
In the region of energies that satisfy the condition
 σ | ≤ Rσ , the DoS (formula (4)) coincides with
|Δσ| ≤ |Ω
expression (10), if Ωσ = ω – εσ is replaced with Ω σ =
Ωα − Λ(ω). In the limit of |ω| ≪ Eg, the shift function
is Λ(ω) ≈ −ωΓsc /πE g . Disregarding the shift Λ(ω) in
the zero approximation, we arrive at the case of FG.
The type-II staggered heterojunction (Fig. 1c
in [9]) is intermediate with respect to heterojunctions
of types I and III and is not considered here separately.
Thus, with some simplification, we can state that, in
the case of a semiconductor substrate, the DoS of EG
can vary from the DoS of FG to the DoS of EG on a
metal substrate, depending on the parameters of the
problem. More detailed consideration of heterojunc-
tions in the context of the cluster model [9, 10] is given
in the Appendix. Some numerical estimates of the
parameters are given in the Appendix as well.
3. ELECTRON–PHONON INTERACTION
Analysis of the role of electron–phonon interac-
tion in the context of the EHHM [21] shows that,
instead of expression (5) for the energy levels εAσ and
εBσ, we obtain
ε A ↑,↓ = ε0 + Λ(ω) + U (a ∓ b + c ∓ d )/2
+ zG (a − c) − λ(a + c),
ε B ↑,↓ = ε0 + Λ(ω) + U (a ∓ b − c ∓ d )/2
(12)
+ zG (a + c) − λ(a − c).
Here, the overall constant of electron–phonon inter-
action is λ = λ|| + λ⊥, where λ|| and λ⊥ are the constants
of electron–phonon interaction for the vibrations of
carbon atoms in the graphene-sheet plane and for
vibrations of the graphene sheet with respect to the
substrate, respectively.
As shown in [21], the constant of electron–phonon
coupling for a long-wavelength optical phonon with
the energy ω|| in FG is λ|| = w||2 /M ω||2 , where M is the
carbon atomic mass and w|| = 2t/a0 is the deformation
constant. Taking t = 2.8 eV and ω|| ≈ 0.2 eV, we obtain
w|| ≈ 3.9 eV Å–1 and λ|| ≈ 0.13 eV [21].
Let us now estimate the deformation constant w⊥
and the constant of electron–phonon coupling λ⊥ =
w⊥2 /M ω2⊥ for vibrations of the graphene sheet (as a
whole) with respect to a semiconductor substrate at
the frequency ω⊥. In accordance with the Harrison
method of bonding orbitals [25–27], the matrix ele-
ment of the covalent bonding of a carbon atom of
graphene with an atom of the substrate is V =
ηb (2 /m0a⊥2 ), where a⊥ is the graphene–substrate
spacing, m0 is the free electron mass, ℏ is Planck’s
constant, and ηb is the numerical coefficient for the σ
bond. The coefficient ηb depends on the type of
hybridized orbitals forming the corresponding σ bond.
For sp3 orbitals, we have ηb = 3.22 [26, 27]. For the
σ bond of the pz orbital of an atom of graphene with an
sp3 orbital of the substrate, we obtain ηb = 2.63 [28]. As
in [21], we assume w⊥ = −∂V /∂a⊥ and then obtain
w⊥ = 2V /a⊥ . According to calculations performed in
[28], we take a⊥ = 2 Å and, thus, obtain V ≈ 6 eV and
w⊥ ≈ 3 eV Å–1 in the former case and V ≈ 5 eV and w⊥ ≈
2.5 eV Å–1 in the latter case. However, the experimen-
tal data [30] show a⊥ ≈ 3 Å–1. This spacing corresponds
to van der Waals interaction rather than covalent inter-
action. Using the results of [21], we obtain w⊥ =
12D/a⊥, where D is the energy of the van der Waals
bonding of graphene with the substrate. In the case of
covalent interaction, it is appropriate to refer to
graphene as a buffer layer, and in the case of van der
Waals interaction, as quasi-free graphene [21].
Now we estimate the central force constant k0⊥ =
M ω2⊥ [21, 31]. We make use of the results of [32] and,
for simplicity of estimations, disregard the ionicity and
metallicity of bonding. Then for covalent bonding, we
write k0⊥ ≈ 4V /a⊥2 and, hence, obtain k0⊥ ≈ 6 eV Å–2 for
the σ bond formed by the sp3 orbitals of atoms of
graphene and the substrate and k0⊥ ≈ 5 eV Å–2 for the
σ bond formed by the pz orbital of an atom of graphene
and the sp3 orbital of the substrate. For van der Waals
interaction, we have k0⊥ = 72D/a⊥2 [21]. Hence, it fol-
lows that we have λ⊥ ≈ w⊥2 /k0 ⊥ , so that λ = 1.50 and
1.25 eV for covalent bonding of the sp3 and pz orbitals
of graphene with the sp3 orbital of the substrate, and
λ⊥ = 2D in the case of van der Waals interaction.
In order of magnitude, the energy D is several tenths
of an eV.
4. DISCUSSION
Thus, the application of EHM to the case of a
semiconductor substrate shows that, in general, the
phase diagram of EG is qualitatively the same as that
in the case of a metal substrate [9]. The model param-
eters for these substrates are naturally different, result-
ing in a shift of the boundaries between regions of the
phase diagram. The same can be said about the use of
the EHHM in the case of a semiconductor substrate.
For example, it can be easily shown that, at a = 1 and
b = 0, the role of electron–phonon interaction is
reduced to renormalization of the intercenter repul-
SEMICONDUCTORS Vol. 52 No. 3 2018
 ELECTRON–ELECTRON AND ELECTRON–PHONON INTERACTIONS
sion G which is replaced with G* = G + λ/z. Since U ≈
9.3 eV and G ≈ 5.5 eV [33], for the most interesting case
of quasi-free graphene, we obtain U, G ≫ λ/z, i.e., the
same result as in the case of graphene on metal [21].
Moreover, for strong graphene–substrate coupling,
we have λ⊥ ≈ 1 eV (metal) and 1.25–1.50 eV (semicon-
ductor). Thus, from the standpoint of parameters of
the problem, the differences are small, and all of the
conclusions related to the diagrams of states of EG
[9, 21] are valid also in the case considered here. It is
worth noting that, in the experiment [34] with EG on
Ir and SiC substrates, no radical differences were
noticed as well.
However, from the standpoint of the theory devel-
oped in this study, such differences can occur, if the
Dirac point of EG falls within the band gap of the
semiconductor substrate. If CDW or SDW states are
formed in this case (which is possible in the case of
quasi-free EG [9]), the spectrum and the DoS of EG
exhibit band gaps, as in hexagonal graphene-like lay-
ers (see Figs. 2, 3 in [10]). In the case of a metal sub-
strate, such band gaps are impossible. In conclu-
sion, it should be noted that the EHM and EHHM
are applicable also to EG on insulator substrates,
such as, e.g., SiO2.
APPENDIX
To simplify the problem, we consider a six-atom
cluster model that proved to be good in [9] (see Fig. 3).
Extending the results of [9] to the case of a semicon-
ductor substrate, we write the diagonal Green’s func-
tions for atoms of the sublattices A and B as
D AA
σ
(ω) = 1 (1 − Cσ )g+σ(ω) + 1 (1 + Cσ )g−σ(ω),
2 2
D BB (ω) = (1 + Cσ )g+ (ω) + (1 − Cσ )g−σ(ω). (A.1)
σ 1 σ 1
2 2
Here,
g±σ(ω) = (ω − ε ±σ + i Γ(ω)), (A.2)
and
ε ±σ = εσ + Λ(ω) ± tσ, tσ = Δ2σ + zt 2,
(A.3)
Cσ = |Δ σ |/tσ.
The corresponding DoSs are
ρ σAA (ω) = 1 (1 − Cσ )ρ σ+ (ω) + 1 (1 + Cσ )ρ σ− (ω),
2 2
ρ σBB (ω) = 1 (1 + Cσ )ρ σ+ (ω) + 1 (1 − Cσ )ρ σ− (ω). (A.4)
2 2
In the region of allowed states, |ω| > Eg, the DoSs
ρ σ± (ω) are
Γsc
ρ ± (ω) = 1
σ consideration for interatomic t interaction, however,
, (A.5)
π (ω − ε ±σ )2 + Γ2sc
SEMICONDUCTORS Vol. 52 No. 3 2018
339
and in the region of the band gap, |ω| < Eg, we have
ρ σ± (ω) = δ(ω – ε ±σ ), where δ(…) is the Dirac δ func-
tion. At first, we consider the case of ε* = εF = 0 (a = 1
and b = 0) and |εσ| ≫ Eg. To determine the occupation
numbers, we resort to additional simplification often
used in the theory of adsorption [23] and replace Λ(ω)
and Γ(ω) with Λ(ε±σ) and Γ(ε±σ). Then we have
Γ(ε±σ) = Γsc. Taking into account the fact that, at the
energies |ω| ≫ Eg, the shift function is Λ(ω) ≈
−ΓscE g /πω , we obtain ε ±σ ≈ ±tσ* , where tσ* =
tσ(1 − ΓscE g /πztσ2 ) . As in [22], we assume that, for
covalent graphene–substrate coupling, Veff = V/3 ~
2 eV and ρsub = 0.25 eV–1, and then obtain Γsc ≈ 3 eV.
We take into account that t ~ 3 eV [1] and Eg ~ 3 eV (the
4H, 6H, 8H, 15R, 18R, and 21R silicon-carbide poly-
types [35]). Then we have ΓscEg(πzt2)–1 ~ (zπ)–1 ~ 0.1.
In the case of van der Waals bonding, Γsc ~ D, so that
ΓscEg(πzt2)–1 ≪ 1. Thus, all of the manipulations are
reduced to renormalization of the parameter tσ. Since
tσ ≥ zt, the correction can always thought to be small.
In the case under consideration, the set of Eqs. (26)
from [9] transforms into the set
π(c − d ) = 2C↓* arctan(t↓* /Γsc ),
π(c + d ) = 2C↑* arctan(t↑* /Γsc ), (A.6)
where Cσ* = |Δσ |/tσ* and Δ↑,↓ = U (c ∓ d )/2 − czG .
Extending the results of [9] to the case under consid-
eration, we can argue that the solution c ≠ 0, D = 0
(inhomogeneous charge-density (ICD) distribution)
is valid, if the inequality 2zG – U > πΓscη*, where
η* = τ arctan(τ) with τ = (t* z /Γsc ) and t* =
t(1 − ΓscE g /πzt 2 ) is satisfied. The solution c = 0 and
d ≠ 0 (inhomogeneous spin-density (ISD) distribution)
is formed at the condition U > πΓscη*. The boundary
between the ICD and ISD states corresponds to the con-
dition c = d ≠ 0 and the inequality U = zG > πΓscηmax,
where ηmax = (t * /Γ )/ arctan(t * /Γ ) and
max sc max sc
* = (zG )2 + z(t*)2 {1 − Γ E /π[(zG )2 + z(t*)2 ]}.
tmax
sc g
It can be easily seen that, if we assume Eg = 0, we
obtain the results of [9] for a metal substrate. The cor-
responding energy diagram is shown in Fig. 4 [9], in
which Γm and η should be replaced with Γsc and η*.
At the same time, if we assume t = 0, we arrive at a spe-
cial case, for which the phase diagram is shown in
Fig. 2 in [9], with the replacement of Γm with Γsc.
Finally, at Γsc → 0, we arrive at the case of FG, with
in the cluster version rather than in the band version.
340 DAVYDOV
In this case, for the ISD state to exist, the inequality
U > 2 zt* ≈ 3.5t* should be satisfied, and for the ICD
state to exist, the inequality 2zG – U > 2 zt* should be
satisfied.
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Translated by E. Smorgonskaya
SEMICONDUCTORS Vol. 52 No. 3 2018