We extend previous work, applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands), to two-dimensional arrays. We generate band structures for the square-lattice “2D Kronig-Penney model” (square wells), the “muffin-tin” potential (circular wells), and Gaussian wells. We then apply the method to periodic arrays of more than one atomic site in a unit cell, specifically to the case of materials with hexagonal lattices like graphene. These straightforward extensions of undergraduate-level calculations allow students to readily determine band structures of current research interest.

1.
R. de L.
Kronig
and
W. G.
Penney
, “
Quantum mechanics of electrons in crystal lattices
,”
Proc. R. Soc. Lond. A
,
130
,
499
513
(
1931
).
2.
F.
Marsiglio
, “
The harmonic oscillator in quantum mechanics: A third way
,”
Am. J. Phys.
77
,
253
258
(
2009
).
3.
R. L.
Pavelich
and
F.
Marsiglio
, “
The Kronig-Penney model extended to arbitrary potentials via numerical matrix mechanics
,”
Am. J. Phys.
83
,
773
781
(
2015
).
4.
C.
Kittel
,
Introduction to Solid State Physics
, 7th ed. (
Wiley
,
New York
,
1996
).
5.
N. W.
Ashcroft
and
N. D.
Mermin
,
Solid State Physics
(
Brooks/Cole
,
Belmont, CA
,
1976
).
6.
J.
Singleton
,
Band Theory and Electronic Properties of Solids
(
Oxford
U.P., New York
,
2001
).
7.

For example, in Ref. 7 on p. 140 in the paragraph immediately following Eq. (8.49) there is a brief description of what is required to compute band structure, with no guide as to how to proceed technically. In the first problem at the end of that chapter, the student is guided through an analytical solution of the Kronig-Penney model, with no connections made to the paragraph following Eq. (8.49). Reference 3 makes this connection, and the present paper illustrates how to move on beyond one dimension, where no analytical solution exists.

8.
J.
Hutchison
,
M.
Baker
, and
F.
Marsiglio
, “
The spectral decomposition of the helium atom two-electron configuration in terms of hydrogenic orbitals
,”
Eur. J. Phys.
34
,
111
128
(
2012
).
9.
E.
Wigner
and
F.
Seitz
, “
On the constitution of metallic sodium
,”
Phys. Rev.
43
,
804
810
(
1933
);
E.
Wigner
and
F.
Seitz
, “
On the constitution of metallic sodium. II
,”
Phys. Rev.
46
,
509–524
(
1934
).
10.
R. O.
Jones
, “
Density functional theory: Its origins, rise to prominence, and future
,”
Rev. Mod. Phys.
87
,
897
923
(
2015
).
11.
P.
Hohenberg
and
W.
Kohn
, “
Inhomogeneous electron gas
,”
Phys. Rev.
136
,
B864
B871
(
1964
);
W.
Kohn
and
L. J.
Sham
, “
Self-consistent equations including exchange and correlation effects
,”
Phys. Rev.
140
,
A1133
A1138
(
1965
).
12.
See, for example,
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
, “
Generalized gradient approximation made simple
,”
Phys. Rev. Lett.
77
,
3865
3868
(
1996
).
13.
F.
Bloch
, “
Über die Quantenmechanik der Elektronen in Kristallgittern
,”
Z. Phys.
52
,
555
600
(
1929
) [in German];
F.
Bloch
, see also “
Memories of electrons in crystals
,”
Proc. R. Soc. Lond. A
371
,
24
27
(
1980
), where he provides some context for this theorem.
14.
D. J.
Griffiths
,
Introduction to Quantum Mechanics
, 2nd ed. (
Pearson/Prentice Hall
,
Upper Saddle River, NJ
,
2005
), pp.
224
229
.
15.
Online Encyclopedia of Integer Sequences, “
A001057
,” https://oeis.org/A001057 (Retrieved May 15, 2014).
16.
See supplementary material at http://dx.doi.org/10.1119/1.4964353 E-AJPIAS-84-011611 for two example codes written in matlab.
17.

See Ref. 7, pp. 181–182.

18.
It is unlikely that determining t can be achieved analytically in two dimensions, since an analytical solution for the Kronig-Penney model itself does not exist in two dimensions.
19.
Mathworks, matlab function integral2, http://www.mathworks.com/help/matlab/ref/integral2.html.
20.
Z.
Liu
,
J.
Wang
, and
J.
Li
, “
Dirac cones in two-dimensional systems: from hexagonal to square lattices
,”
Phys. Chem. Chem. Phys.
15
,
18855
18862
(
2013
).
21.
Wolfram, mathematica function Erf, https://reference.wolfram.com/language/ref/Erf.html.
22.
Mathworks, matlab function erf, http://www.mathworks.com/help/matlab/ref/erf.html. However, in practice we use the function erfi, http://www.mathworks.com/help/symbolic/erfi.html, because the erf function does not allow for complex inputs.
23.
Our required matrix elements require the difference of two error functions with large argument, which in principle gives a manageable result; in practice each erfi evaluation results in inf and so their difference results in several NaN occurrences in the Hamiltonian.
24.
T. B.
Boykin
,
N.
Kharche
, and
G.
Klimeck
, “
Non-primitive rectangular cells for tight-binding electronic structure calculations
,”
Physica E
41
,
490
494
(
2009
).
25.
A. H.
Castro Neto
et al, “
The electronic properties of graphene
,”
Rev. Mod. Phys.
81
,
109
162
(
2009
).
26.
M.
Farjam
, “
Projection operator approach to unfolding supercell band structures
,” e-print arXiv:1504.04937v3.
27.
S.
Reich
,
J.
Maultzsch
,
C.
Thomsen
, and
P.
Ordejón
, “
Tight-binding description of graphene
,”
Phys. Rev. B
66
,
035412
(
2002
).
28.
F.
Zheng
,
P.
Zhang
, and
W.
Duan
, “
Quantum Unfolding: A program for unfolding electronic energy bands of materials
,”
Comput. Phys. Commun.
189
,
213
219
(
2015
).

Supplementary Material

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