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Tight binding
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Electronic structuremethods
Valence bond theory
Generalized valence bond
Modern valence bond
Molecular orbital theory
HartreeFock method
MllerPlesset perturbation theory
Configuration interaction
Coupled cluster
Multi-configurational self-consistent field
Quantum chemistry composite methods
Quantum Monte Carlo
Linear combination of atomic orbitals
Electronic band structure
Nearly free electron model
Tight binding
Muffin-tin approximation
Density functional theory
kp perturbation theory
Empty Lattice Approximation
Book
v t
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e
Insolid-state physics, the tight-binding model (orTB model) is an approach to the calculation
ofelectronic band structureusing an approximate set ofwave functionsbased uponsuperpositionof wave functions for isolatedatomslocated at each atomic site. The method is
closely related to theLCAO methodused in chemistry. Tight-binding models are applied to a
wide variety of solids. The model gives good qualitative results in many cases and can becombined with other models that give better results where the tight-binding model fails. Though
the tight-binding model is a one-electron model, the model also provides a basis for more
advanced calculations like the calculation ofsurface statesand application to various kinds ofmany-body problemandquasiparticlecalculations.
Contents
1 Introduction 2 Historical background 3 Mathematical formulation
o 3.1 Translational symmetry and normalizationo 3.2 The tight binding Hamiltoniano 3.3 The tight binding matrix elements
4 Evaluation of the matrix elements 5 Connection to Wannier functions 6 Second quantization 7 Example: one-dimensional s-band 8 Table of interatomic matrix elements 9 See also 10 References 11 Further reading 12 External links
Introduction
The name "tight binding" of thiselectronic band structure modelsuggests that thisquantum
mechanical modeldescribes the properties of tightly bound electrons in solids. Theelectronsin
this model should be tightly bound to theatomto which they belong and they should havelimited interaction withstatesand potentials on surrounding atoms of the solid. As a result the
wave functionof the electron will be rather similar to theatomic orbitalof the free atom to which
it belongs. The energy of the electron will also be rather close to theionization energyof theelectron in the free atom or ion because the interaction with potentials and states on neighboring
atoms is limited.
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Though the mathematical formulation[1]
of the one-particle tight-bindingHamiltonianmay look
complicated at first glance, the model is not complicated at all and can be understood intuitively
quite easily. There are onlythree kinds of elementsthat play a significant role in the theory. Twoof those three kinds of elements should be close to zero and can often be neglected. The most
important elements in the model are the interatomic matrix elements, which would simply be
called thebond energiesby a chemist.
In general there are a number ofatomic energy levelsand atomic orbitals involved in the model.
This can lead to complicated band structures because the orbitals belong to differentpoint-grouprepresentations. Thereciprocal latticeand theBrillouin zoneoften belong to a differentspace
groupthan thecrystalof the solid. High-symmetry points in the Brillouin zone belong to
different point-group representations. When simple systems like the lattices of elements or
simple compounds are studied it is often not very difficult to calculate eigenstates in high-symmetry points analytically. So the tight-binding model can provide nice examples for those
who want to learn more aboutgroup theory.
The tight-binding model has a long history and has been applied in many ways and with manydifferent purposes and different outcomes. The model doesn't stand on its own. Parts of the
model can be filled in or extended by other kinds of calculations and models like thenearly-freeelectron model. The model itself, or parts of it, can serve as the basis for other calculations.
[2]In
the study ofconductive polymers,organic semiconductorsandmolecular electronics, for
example, tight-binding-like models are applied in which the role of the atoms in the original
concept is replaced by themolecular orbitalsofconjugated systemsand where the interatomicmatrix elements are replaced by inter- or intramolecular hopping andtunnelingparameters.
These conductors nearly all have very anisotropic properties and sometimes are almost perfectly
one-dimensional.
Historical background
By 1928, the idea of a molecular orbital had been advanced byRobert Mulliken, who wasinfluenced considerably by the work ofFriedrich Hund. The LCAO method for approximating
molecular orbitals was introduced in 1928 by B. N. Finklestein and G. E. Horowitz, while the
LCAO method for solids was developed byFelix Bloch, as part of his doctoral dissertation in1928, concurrently with and independent of the LCAO-MO approach. A much simpler
interpolation scheme for approximating the electronic band structure, especially for the d-bands
oftransition metals, is the parameterized tight-binding method conceived in 1954 byJohn ClarkeSlaterand George Fred Koster,
[1]sometimes referred to as theSK tight-binding method. With the
SK tight-binding method, electronic band structure calculations on a solid need not be carried out
with full rigor as in the originalBloch's theorembut, rather, first-principles calculations arecarried out only at high-symmetry points and the band structure is interpolated over theremainder of theBrillouin zonebetween these points.
In this approach, interactions between different atomic sites are considered asperturbations.There exist several kinds of interactions we must consider. The crystalHamiltonianis only
approximately a sum of atomic Hamiltonians located at different sites and atomic wave functions
overlap adjacent atomic sites in the crystal, and so are not accurate representations of the exact
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wave function. There are further explanations in the next section with some mathematical
expressions.
Recently, in the research aboutstrongly correlated material, the tight binding approach is basic
approximation because highly localized electrons like 3-dtransition metalelectrons sometimes
display strongly correlated behaviors. In this case, the role of electron-electron interaction mustbe considered using themany-body physicsdescription.
The tight-binding model is typically used for calculations ofelectronic band structureandbandgapsin the static regime. However, in combination with other methods such as therandom phase
approximation(RPA) model, the dynamic response of systems may also be studied.
Mathematical formulation
We introduce theatomic orbitals , which areeigenfunctionsof theHamiltonian of asingle isolated atom. When the atom is placed in a crystal, this atomic wave function overlaps
adjacent atomic sites, and so are not true eigenfunctions of the crystal Hamiltonian. The overlap
is less when electrons are tightly bound, which is the source of the descriptor "tight-binding".Any corrections to the atomic potential required to obtain the true Hamiltonian of the
system, are assumed small:
A solution to the time-independent single electronSchrdinger equationis then approximated
as alinear combination of atomic orbitals :
,
where refers to the m-th atomic energy level and locates an atomic site in thecrystallattice.
Translational symmetry and normalization
Thetranslational symmetryof the crystal implies the wave function under translation can change
only by a phase factor:
where is thewave vectorof the wave function. Consequently, the coefficients satisfy
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By substituting , we find
or
Normalizingthe wave function to unity:
so the normalization sets b(0) as
where (Rp ) are the atomic overlap integrals, which frequently are neglected resulting in[3]
and
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The tight binding Hamiltonian
Using the tight binding form for the wave function, and assuming only the m-th atomicenergy
levelis important for the m-th energy band, the Bloch energies are of the form
Here terms involving the atomic Hamiltonian at sites other than where it is centered are
neglected. The energy then becomes
whereEm is the energy of the m-th atomic level, and , and are the tight bindingmatrix elements.
The tight binding matrix elements
The element
,
is the atomic energy shift due to the potential on neighboring atoms. This term is relatively smallin most cases. If it is large it means that potentials on neighboring atoms have a large influence
on the energy of the central atom.
The next term
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is theinter atomic matrix elementbetween the atomic orbitals m and lon adjacent atoms. It is
also called the bond energy or two center integral and it is the most important element in the
tight binding model.
The last terms
,
denote theoverlap integralsbetween the atomic orbitals m and lon adjacent atoms.
Evaluation of the matrix elements
As mentioned before the values of the -matrix elements are not so large in comparison with
the ionization energy because the potentials of neighboring atoms on the central atom are
limited. If is not relatively small it means that the potential of the neighboring atom on thecentral atom is not small either. In that case it is an indication that the tight binding model is not
a very good model for the description of the band structure for some reason. The inter atomic
distances can be too small or the charges on the atoms or ions in the lattice is wrong for example.
The inter atomic matrix elements can be calculated directly if the atomic wave functionsand the potentials are known in detail. Most often this is not the case. There are numerous ways
to get parameters for these matrix elements. Parameters can be obtained fromchemical bond
energy data. Energies and eigenstates on some high symmetry points in theBrillouin zonecan be
evaluated and values integrals in the matrix elements can be matched with band structure datafrom other sources.
The inter atomic overlap matrix elements should be rather small or neglectable. If they arelarge it is again an indication that the tight binding model is of limited value for some purposes.
Large overlap is an indication for too short inter atomic distance for example. In metals andtransition metals the broad s-band or sp-band can be fitted better to an existing band structure
calculation by the introduction of next-nearest-neighbor matrix elements and overlap integrals
but fits like that don't yield a very useful model for the electronic wave function of a metal.
Broad bands in dense materials are better described by anearly free electron model.
The tight binding model works particularly well in cases where the band width is small and theelectrons are strongly localized, like in the case of d-bands and f-bands. The model also gives
good results in the case of open crystal structures, like diamond or silicon, where the number of
neighbors is small. The model can easily be combined with a nearly free electron model in a
hybrid NFE-TB model.[2]
https://en.wikipedia.org/wiki/Tight_binding#Table_of_inter_atomic_matrix_elementshttps://en.wikipedia.org/wiki/Tight_binding#Table_of_inter_atomic_matrix_elementshttps://en.wikipedia.org/wiki/Tight_binding#Table_of_inter_atomic_matrix_elementshttps://en.wikipedia.org/wiki/Overlap_matrixhttps://en.wikipedia.org/wiki/Overlap_matrixhttps://en.wikipedia.org/wiki/Overlap_matrixhttps://en.wikipedia.org/wiki/Bond_energy#External_linkshttps://en.wikipedia.org/wiki/Bond_energy#External_linkshttps://en.wikipedia.org/wiki/Bond_energy#External_linkshttps://en.wikipedia.org/wiki/Bond_energy#External_linkshttps://en.wikipedia.org/wiki/Brillouin_zonehttps://en.wikipedia.org/wiki/Brillouin_zonehttps://en.wikipedia.org/wiki/Brillouin_zonehttps://en.wikipedia.org/wiki/Nearly_free_electron_modelhttps://en.wikipedia.org/wiki/Nearly_free_electron_modelhttps://en.wikipedia.org/wiki/Nearly_free_electron_modelhttps://en.wikipedia.org/wiki/Tight_binding#cite_note-Harrison-2https://en.wikipedia.org/wiki/Tight_binding#cite_note-Harrison-2https://en.wikipedia.org/wiki/Tight_binding#cite_note-Harrison-2https://en.wikipedia.org/wiki/Tight_binding#cite_note-Harrison-2https://en.wikipedia.org/wiki/Nearly_free_electron_modelhttps://en.wikipedia.org/wiki/Brillouin_zonehttps://en.wikipedia.org/wiki/Bond_energy#External_linkshttps://en.wikipedia.org/wiki/Bond_energy#External_linkshttps://en.wikipedia.org/wiki/Overlap_matrixhttps://en.wikipedia.org/wiki/Tight_binding#Table_of_inter_atomic_matrix_elements -
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Connection to Wannier functions
Bloch wavefunctions describe the electronic states in a periodiccrystal lattice. Bloch functions
can be represented as aFourier series[4]
where Rn denotes an atomic site in a periodic crystal lattice, kis thewave vectorof the Bloch
wave, ris the electron position, m is the band index, and the sum is over allNatomic sites. The
Bloch wave is an exact eigensolution for the wave function of an electron in a periodic crystalpotential corresponding to an energyEm (k), and is spread over the entire crystal volume.
Using theFourier transformanalysis, a spatially localized wave function for the m-th energyband can be constructed from multiple Bloch waves:
These real space wave functions are calledWannier functions, and are fairly closelylocalized to the atomic site Rn. Of course, if we have exactWannier functions, the exact Bloch
functions can be derived using the inverse Fourier transform.
However it is not easy to calculate directly eitherBloch functionsorWannier functions. Anapproximate approach is necessary in the calculation ofelectronic structuresof solids. If we
consider the extreme case of isolated atoms, the Wannier function would become an isolatedatomic orbital. That limit suggests the choice of an atomic wave function as an approximate formfor the Wannier function, the so-called tight binding approximation.
Second quantization
Modern explanations of electronic structure liket-J modelandHubbard modelare based on tight
binding model.[5]
If we introducesecond quantizationformalism, it is clear to understand theconcept of tight binding model.
Using the atomic orbital as a basis state, we can establish the second quantization Hamiltonian
operator in tight binding model.
,
- creation and annihilation operators- spin polarization
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- hopping integral
-nearest neighbor index
Here, hopping integral corresponds to the transfer integral in tight binding model.
Considering extreme cases of , it is impossible for electron to hop into neighboring sites.
This case is the isolated atomic system. If the hopping term is turned on ( ) electrons canstay in both sites lowering theirkinetic energy.
In the strongly correlated electron system, it is necessary to consider the electron-electron
interaction. This term can be written in
This interaction Hamiltonian includes directCoulombinteraction energy and exchange
interaction energy between electrons. There are several novel physics induced from this electron-electron interaction energy, such asmetal-insulator transitions(MIT),high-temperature
superconductivity, and severalquantum phase transitions.
Example: one-dimensional s-band
Here the tight binding model is illustrated with a s-band model for a string of atoms with a
singles-orbitalin a straight line with spacing a and bondsbetween atomic sites.
To find approximate eigenstates of the Hamiltonian, we can use a linear combination of the
atomic orbitals
whereN= total number of sites and is a real parameter with . (This wavefunction is normalized to unity by the leading factor 1/N provided overlap of atomic wavefunctions is ignored.) Assuming only nearest neighbor overlap, the only non-zero matrix
elements of the Hamiltonian can be expressed as
The energyEi is the ionization energy corresponding to the chosen atomic orbital and Uis theenergy shift of the orbital as a result of the potential of neighboring atoms. The
elements, which are theSlater and Koster interatomic matrix elements,
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are thebond energies . In this one dimensional s-band model we only have -bonds
between the s-orbitals with bond energy . The overlap between states on
neighboring atoms is S. We can derive the energy of the state using the above equation:
where, for example,
and
Thus the energy of this state can be represented in the familiar form of the energy dispersion:
.
For the energy is and the state consists of a sumof all atomic orbitals. This state can be viewed as a chain ofbonding orbitals.
For the energy is and the state consists of a sum of atomicorbitals which are a factor out of phase. This state can be viewed as a chain ofnon-bonding orbitals.
Finally for the energy is and the state consistsof an alternating sum of atomic orbitals. This state can be viewed as a chain ofanti-
bonding orbitals.
This example is readily extended to three dimensions, for example, to a body-centered cubic or
face-centered cubic lattice by introducing the nearest neighbor vector locations in place of
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simply n a.[6]
Likewise, the method can be extended to multiple bands using multiple different
atomic orbitals at each site. The general formulation above shows how these extensions can be
accomplished.
Table of interatomic matrix elements
In 1954 J.C. Slater and F.G. Koster published, mainly for the calculation oftransition metald-
bands, a table of interatomic matrix elements[1]
which, with a little patience and effort, can also be derived from thecubic harmonic orbitalsstraightforwardly. The table expresses the matrix elements as functions ofLCAOtwo-centre
bond integralsbetween twocubic harmonicorbitals, i andj, on adjacent atoms. The bond
integrals are for example the , and forsigma,pianddeltabonds.
The interatomic vector is expressed as
where dis the distance between the atoms and l, m and n are thedirection cosinesto theneighboring atom.
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Not all interatomic matrix elements are listed explicitly. Matrix elements that are not listed in
this table can be constructed by permutation of indices and cosine directions of other matrixelements in the table.
See also
Electronic band structure Nearly-free electron
model
Bloch waves Kronig-Penney model Fermi surface Wannier function Hubbard model t-J model
Effective mass Anderson's rule Dynamical theory of diffraction Solid state physics Linear combination of atomic orbitals molecular orbital
method(LCAO)
References
https://en.wikipedia.org/wiki/Electronic_band_structurehttps://en.wikipedia.org/wiki/Electronic_band_structurehttps://en.wikipedia.org/wiki/Nearly-free_electron_modelhttps://en.wikipedia.org/wiki/Nearly-free_electron_modelhttps://en.wikipedia.org/wiki/Nearly-free_electron_modelhttps://en.wikipedia.org/wiki/Nearly-free_electron_modelhttps://en.wikipedia.org/wiki/Nearly-free_electron_modelhttps://en.wikipedia.org/wiki/Bloch_wavehttps://en.wikipedia.org/wiki/Bloch_wavehttps://en.wikipedia.org/wiki/Kronig-Penney_modelhttps://en.wikipedia.org/wiki/Kronig-Penney_modelhttps://en.wikipedia.org/wiki/Fermi_surfacehttps://en.wikipedia.org/wiki/Fermi_surfacehttps://en.wikipedia.org/wiki/Wannier_functionhttps://en.wikipedia.org/wiki/Wannier_functionhttps://en.wikipedia.org/wiki/Hubbard_modelhttps://en.wikipedia.org/wiki/Hubbard_modelhttps://en.wikipedia.org/wiki/T-J_modelhttps://en.wikipedia.org/wiki/T-J_modelhttps://en.wikipedia.org/wiki/Effective_mass_%28solid-state_physics%29https://en.wikipedia.org/wiki/Effective_mass_%28solid-state_physics%29https://en.wikipedia.org/wiki/Anderson%27s_rulehttps://en.wikipedia.org/wiki/Anderson%27s_rulehttps://en.wikipedia.org/wiki/Dynamical_theory_of_diffractionhttps://en.wikipedia.org/wiki/Dynamical_theory_of_diffractionhttps://en.wikipedia.org/wiki/Solid_state_physicshttps://en.wikipedia.org/wiki/Solid_state_physicshttps://en.wikipedia.org/wiki/Linear_combination_of_atomic_orbitals_molecular_orbital_methodhttps://en.wikipedia.org/wiki/Linear_combination_of_atomic_orbitals_molecular_orbital_methodhttps://en.wikipedia.org/wiki/Linear_combination_of_atomic_orbitals_molecular_orbital_methodhttps://en.wikipedia.org/wiki/Linear_combination_of_atomic_orbitals_molecular_orbital_methodhttps://en.wikipedia.org/wiki/Linear_combination_of_atomic_orbitals_molecular_orbital_methodhttps://en.wikipedia.org/wiki/Linear_combination_of_atomic_orbitals_molecular_orbital_methodhttps://en.wikipedia.org/wiki/Linear_combination_of_atomic_orbitals_molecular_orbital_methodhttps://en.wikipedia.org/wiki/Solid_state_physicshttps://en.wikipedia.org/wiki/Dynamical_theory_of_diffractionhttps://en.wikipedia.org/wiki/Anderson%27s_rulehttps://en.wikipedia.org/wiki/Effective_mass_%28solid-state_physics%29https://en.wikipedia.org/wiki/T-J_modelhttps://en.wikipedia.org/wiki/Hubbard_modelhttps://en.wikipedia.org/wiki/Wannier_functionhttps://en.wikipedia.org/wiki/Fermi_surfacehttps://en.wikipedia.org/wiki/Kronig-Penney_modelhttps://en.wikipedia.org/wiki/Bloch_wavehttps://en.wikipedia.org/wiki/Nearly-free_electron_modelhttps://en.wikipedia.org/wiki/Nearly-free_electron_modelhttps://en.wikipedia.org/wiki/Electronic_band_structure -
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Wikimedia Commons has media related to:Dispersion r elati ons of electrons
1. ^abcJ. C. Slater, G. F. Koster (1954). "Simplified LCAO method for the PeriodicPotential Problem".Physical Review94 (6): 14981524.Bibcode:1954PhRv...94.1498S.doi:10.1103/PhysRev.94.1498.
2. ^abWalter Ashley Harrison (1989).Electronic Structure and the Properties of Solids.Dover Publications.ISBN0-486-66021-4.
3. ^As an alternative to neglecting overlap, one may choose as a basis instead of atomicorbitals a set of orbitals based upon atomic orbitals but arranged to be orthogonal toorbitals on other atomic sites, the so-calledLwdin orbitals. See PY Yu & M Cardona
(2005)."Tight-binding or LCAO approach to the band structure of semiconductors".
Fundamentals of Semiconductors (3 ed.). Springrer. p. 87.ISBN3-540-25470-6.
4. ^Orfried Madelung,Introduction to Solid-State Theory (Springer-Verlag, BerlinHeidelberg, 1978).
5. ^Alexander Altland and Ben Simons (2006)."Interaction effects in the tight-bindingsystem".Condensed Matter Field Theory. Cambridge University Press. pp. 58ff.ISBN978-0-521-84508-3.
6. ^Sir Nevill F Mott & H Jones (1958)."II 4 Motion of electrons in a periodic field".Thetheory of the properties of metals and alloys (Reprint of Clarendon Press (1936) ed.).Courier Dover Publications. pp. 56ff.ISBN0-486-60456-X.
N. W. Ashcroft and N. D. Mermin, Solid State Physics (Thomson Learning, Toronto,1976).
Stephen BlundellMagnetism in Condensed Matter(Oxford, 2001). S.Maekawa et al.Physics of Transition Metal Oxides (Spinger-Verlag Berlin Heidelberg,
2004).
John SingletonBand Theory and Electronic Properties of Solids (Oxford, 2001).Further reading
Walter Ashley Harrison (1989).Electronic Structure and the Properties of Solids. DoverPublications.ISBN0-486-66021-4.
N. W. Ashcroft and N. D. Mermin (1976). Solid State Physics. Toronto: ThomsonLearning.
Davies, John H. (1998). The physics of low-dimensional semiconductors: Anintroduction. Cambridge, United Kingdom: Cambridge University Press.ISBN0-521-
48491-X. Goringe, C M; Bowler, D R; Hernndez, E (1997). "Tight-binding modelling of
materials".Reports on Progress in Physics60 (12): 14471512.Bibcode:1997RPPh...60.1447G.doi:10.1088/0034-4885/60/12/001.
Slater, J. C.; Koster, G. F. (1954). "Simplified LCAO Method for the Periodic PotentialProblem".Physical Review94 (6): 14981524.Bibcode:1954PhRv...94.1498S.doi:10.1103/PhysRev.94.1498.
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External links
Crystal-field Theory, Tight-binding Method, and Jahn-Teller Effectin E. Pavarini, E.Koch, F. Anders, and M. Jarrell (eds.): Correlated Electrons: From Models to Materials,Jlich 2012,ISBN 978-3-89336-796-2
http://www.cond-mat.de/events/correl12/manuscripts/pavarini.pdfhttp://www.cond-mat.de/events/correl12/manuscripts/pavarini.pdfhttps://en.wikipedia.org/wiki/Special:BookSources/9783893367962https://en.wikipedia.org/wiki/Special:BookSources/9783893367962https://en.wikipedia.org/wiki/Special:BookSources/9783893367962https://en.wikipedia.org/wiki/Special:BookSources/9783893367962http://www.cond-mat.de/events/correl12/manuscripts/pavarini.pdf