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    The Tight-Binding Model: Handout 4

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    Shakti Swarupa Pattnaik
    The tight-binding model assumes that electrons are strongly bound to ionic cores and can occasionally hop between atoms. It describes how atomic orbitals combine to form energy bands in solids. The model illustrates that bandwidth, effective mass, and band shape depend on factors like the transfer integral between atoms and crystal structure. Bands reflect the character of the original atomic orbitals. For example, the narrow d-bands in copper arise from its anisotropic 3d orbitals, while the wide, free-electron-like s-band comes from its spherical 4s orbital.

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    The Tight-Binding Model: Handout 4

    Uploaded by

    Shakti Swarupa Pattnaik
    65 views4 pages
    The tight-binding model assumes that electrons are strongly bound to ionic cores and can occasionally hop between atoms. It describes how atomic orbitals combine to form energy bands in solids. The model illustrates that bandwidth, effective mass, and band shape depend on factors like the transfer integral between atoms and crystal structure. Bands reflect the character of the original atomic orbitals. For example, the narrow d-bands in copper arise from its anisotropic 3d orbitals, while the wide, free-electron-like s-band comes from its spherical 4s orbital.

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    The tight-binding model assumes that electrons are strongly bound to ionic cores and can occasionally hop between atoms. It describes how atomic orbitals combine to form energy bands in solids. The model illustrates that bandwidth, effective mass, and band shape depend on factors like the transfer integral between atoms and crystal structure. Bands reflect the character of the original atomic orbitals. For example, the narrow d-bands in copper arise from its anisotropic 3d orbitals, while the wide, free-electron-like s-band comes from its spherical 4s orbital.

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    © All Rights Reserved
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    65 views4 pages

    The Tight-Binding Model: Handout 4

    Uploaded by

    Shakti Swarupa Pattnaik
    The tight-binding model assumes that electrons are strongly bound to ionic cores and can occasionally hop between atoms. It describes how atomic orbitals combine to form energy bands in solids. The model illustrates that bandwidth, effective mass, and band shape depend on factors like the transfer integral between atoms and crystal structure. Bands reflect the character of the original atomic orbitals. For example, the narrow d-bands in copper arise from its anisotropic 3d orbitals, while the wide, free-electron-like s-band comes from its spherical 4s orbital.

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    of 4

    Handout 4

    The tight-binding model

    4.1 Introduction
    In the tight-binding model we assume the opposite limit to that used for the nearly-free-electron ap-
    proach, i.e. the potential is so large that the electrons spend most of their lives bound to ionic cores,
    only occasionally summoning the quantum-mechanical wherewithal to jump from atom to atom.
    The atomic wavefunctions φj (r) are defined by

    Hat φj (r) = Ej φj (r), (4.1)

    where Hat is the Hamiltonian of a single atom.


    The assumptions of the model are

    1. close to each lattice point, the crystal Hamiltonian H can be approximated by Hat ;

    2. the bound levels of Hat are well localised, i.e. the φj (r) are very small one lattice spacing away,
    implying that

    3. φj (r) is quite a good approximation to a stationary state of the crystal, as will be φj (r + T).

    Reassured by the second and third assumptions, we make the Bloch functions ψj,k of the electrons in
    the crystal from linear combinations of the atomic wavefunctions.

    4.2 Band arising from a single electronic level


    A method of obtaining the dispersion relation for a single electronic level Eν (k) in the tight binding
    approximation was given in lectures. Note that this topic is also covered in a number of textbooks. Band
    theory and electronic properties of solids, by John Singleton (Oxford University Press, 2001) considers
    the specific case of a crystal with mutually perpendicular (Cartesian) basis vectors, this may help you
    understand the more general result.

    4.3 General points about the formation of tight-binding bands


    The derivation given in the lecture illustrates several points about real bandstructure.

    1. Figure 4.1 shows schematically the process involved in forming the tight-binding bands. N single
    atoms with p (doubly degenerate) atomic levels have become p 2N -fold degenerate bands.

    2. The transfer integrals give a direct measure of the width in energy of a band (the bandwidth);
    small transfer integrals will give a narrow bandwidth. In question 2 of problem set 1, we shall
    see that carriers close to the bottom of a tight-binding band have effective masses which are
    inversely proportional to the transfer integrals. The effective mass parameterises the ease with

    27
    28 HANDOUT 4. THE TIGHT-BINDING MODEL

    V(r) Energy levels


    -1
    r (Spacings)

    j=3
    ;
    j=2
    Bands
    each
    <
    with
    N values
    of k

    j=1 ;

    n
    N-fold
    degenerate
    levels

    Figure 4.1: Schematic representation of the formation of tight-binding bands as the spacing between
    atoms is reduced.

    which an electron can be accelerated. Thus, small transfer integrals lead to heavy effective masses
    (and narrow bandwidths), indicating that it is hard to move the electrons around; large transfer
    integrals lead to light effective masses (and large bandwidths), indicating that it is easy to move
    the electrons around. This ties in exactly with the real-space picture of the formation of tight-
    binding bands, in which the transfer integrals reflect the ease with which an electron can transfer
    from atom to atom.

    3. The “shape” of the bands in k-space will be determined in part by the real-space crystal structure;
    if the atoms in a certain direction are far apart, then the bandwidth will be narrow for motion in
    that direction.

    4. The bands will also reflect the character of the atomic levels which have gone to make them up.

    The latter point will be illustrated in Section 4.3.1 below.

    4.3.1 An example: the transition metals


    The tight-binding model implies that bands will reflect the character of the atomic levels which have
    gone to make them up. This is illustrated by Figure 4.2, which shows the calculated tight-binding
    bands for Copper. Note that the character of the original atomic levels is reflected in the width and
    shape of the the bands; the more compact and anisotropic 3d orbitals give rise to five narrow bands of
    complex shape, whilst the single band derived from the larger, spherical 4s orbitals is wide and almost
    free-electron-like. The properties of a particular 3d metal are strongly dependent on the position of the
    Fermi energy amongst this mess.
    Note that the colours of 3d metals such as Cu and Au result from the optical transitions which are
    possible between the occupied d-bands and the empty states at the top of the s-band.

    4.4 Reading
    Alternative treatments are given in Introduction to Solid State Physics, by Charles Kittel, seventh
    edition (Wiley, New York 1996) Chapter 9 (simpler), Solid State Physics, by G. Burns (Academic Press,
    Boston, 1995) Section 10.9 (see also Section 10.3) (simpler), Band theory and electronic properties of
    solids, by John Singleton (Oxford University Press, 2001) Chapter 4 (same level, more details) and Solid
    State Physics, by N.W Ashcroft and N.D. Mermin (Holt, Rinehart and Winston, New York 1976) pages
    176-190 (more general and therefore more complicated). The tight-binding model is related to the
    4.4. READING 29

    Figure 4.2: Theoretical calculation of the bandstructure of Copper. The electron energy (in units of
    Rydbergs, i.e. 13.6 eV) is plotted as a function of k for various directions in the Brillouin zone. Note
    that the band derived from the 4s orbitals (starting at Γ1 , it anticrosses with the bands derived from
    the 3d orbitals, before re-emerging as ∆1 ) is very similar to the free-electron dispersion relationship.
    The Fermi energy is indicated for Cu; the d-bands are deeply buried, and Cu in many respects looks
    reasonably like a metal obeying the Sommerfeld model; apart from its “necks”, the Fermi surface is
    quite spherical. On the other hand, in the case of a metal such as Co, the Fermi energy is in amongst
    the d-bands, resulting in a complex Fermi surface and very different properties. (Figure taken from
    G.A. Burdick, Phys. Rev. 129, 138 (1963).)
    30 HANDOUT 4. THE TIGHT-BINDING MODEL

    Kronig-Penney Model, which is a very simple illustration of the formation of bands; see e.g. Quantum
    Mechanics, by Stephen Gasiorowicz (Wiley, New York 1974) page 98.

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