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    Out Line:: Introduction. What Is Band Theory ?. Theory of Crystal

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    Yousif Husain Azeez
    This document discusses band theory and models of crystal structure. It introduces (1) free electron theory including classical and quantum models, (2) nearly free electron approximation, and (3) tight binding theory. Free electron theory models solids as a uniform gas of electrons, allowing calculation of electrical and thermal properties. Nearly free electron approximation considers periodic crystal potential. Tight binding theory approximates wavefunctions as combinations of atomic orbitals, treating interaction between sites as a perturbation.

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    Out Line:: Introduction. What Is Band Theory ?. Theory of Crystal

    Uploaded by

    Yousif Husain Azeez
    30 views15 pages
    This document discusses band theory and models of crystal structure. It introduces (1) free electron theory including classical and quantum models, (2) nearly free electron approximation, and (3) tight binding theory. Free electron theory models solids as a uniform gas of electrons, allowing calculation of electrical and thermal properties. Nearly free electron approximation considers periodic crystal potential. Tight binding theory approximates wavefunctions as combinations of atomic orbitals, treating interaction between sites as a perturbation.

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    This document discusses band theory and models of crystal structure. It introduces (1) free electron theory including classical and quantum models, (2) nearly free electron approximation, and (3) tight binding theory. Free electron theory models solids as a uniform gas of electrons, allowing calculation of electrical and thermal properties. Nearly free electron approximation considers periodic crystal potential. Tight binding theory approximates wavefunctions as combinations of atomic orbitals, treating interaction between sites as a perturbation.

    Copyright:

    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
    Download as docx, pdf, or txt
    30 views15 pages

    Out Line:: Introduction. What Is Band Theory ?. Theory of Crystal

    Uploaded by

    Yousif Husain Azeez
    This document discusses band theory and models of crystal structure. It introduces (1) free electron theory including classical and quantum models, (2) nearly free electron approximation, and (3) tight binding theory. Free electron theory models solids as a uniform gas of electrons, allowing calculation of electrical and thermal properties. Nearly free electron approximation considers periodic crystal potential. Tight binding theory approximates wavefunctions as combinations of atomic orbitals, treating interaction between sites as a perturbation.

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    © All Rights Reserved
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    of 15

    Out line:

     Introduction.
     What is Band theory ?.
     Theory of crystal:

     Summerfield model
    1-Free electron theory.
     Classical Free electron
    model

    2-Nearly free electron approximation.


    3-Tight binding theory.
    Introduction:(some definition).

    Real lattice Reciprocal lattice


    Brillion zone

    Bragg Diffraction
    plane
    Introduction:

    Two atoms six atoms N atoms

    _The electron occupies atomic orbital, when


    molecules formed their atomic orbitals overlap.

    -The Pauli Exclusion Principle dictates that no two


    electrons can have the same quantum numbers in a
    molecule.
    Band theory:
     The calculation of the allowed electron states in
    a solid is referred to as band theory or band
    structure theory.

    Theory of crystal:
    1-Free electron model:
    The aim of this model to explain the structure
    and properties of solids through their electronic
    structure for all solid (metal and nonmetal).
    It explains: electrical, thermal and magnetic
    properties of solids etc.

    The theory has been developed in two main


    stages:
    i-The classical free electron theory.
    ii-The quantum free electron theory:
    i-The classical free electron theory (Drude model):

    1. It verifies ohm’s law.


    n e2 τ ⃗
    ⃗J
    = m
    E

    2.It explains electrical conductivity of metals.

    Nt e2 τ
    σ = m

    3. It derives Widemann – Franz law.


    K
    LT= σ
    Where L the proportionality constant (also known as the Lorenz
    number).

    4- It explains thermal conductivity of metals.


    Jq = κ∇T
    where Jq is the heat current. k is the thermal
    conductivity.
    ii-The quantum free electron theory:(Summerfield
    model).
    1.Sommerfeld theory correctly predicts the
    electronic heat capacity.
    C = (Nk)T /Tf
    2.Temperature dependence of conductivity of
    metals can be explained by this theory.
    3. It explains magnetic susceptibility of metals.
    Nearly free electron approximation

     In nearly free electron consider electron


    in solid against periodic potential.(V=Vo).

    a L k=
    2π
    L

    2π
    k=
    a

    ( ħk )2
    Energy level for electron: E= 2m .

    In nearly free electron not all number of k are


    allowed.
    Energy versus wave vector

    All allowed states correspond to k-vectors in the


    first brillouin zone.
    Can draw E(k) in three ways.

    Wave function for electron in NFE


    approximation:

    + v(x))Ψ(x)=E Ψ(x)
    −ħ2 ∂2
    ( 2 m ∂2 x
    Ψ(x)≈u(x)

    Ψ(x)≈u(x) e i(kx−wt)

    u(x)= u(x+a)= u(x+2a)=………….


    u(x)= u(x+a)
    Ψ(x+a)e −i (kx +ka−wt)
    = Ψ(x) e i(kx−wt)

    Ψ(x+a)= e Ψ(x)
    i(ka )

    Some special things happened when phase : e =1 i(ka)

    ka=+/- m π m=0 not surprise


    m=1,2,3,………

    π π π
    k= ± a , ±2 a , ±3 a ,…….
    π
    Consider asset of waves with +/- k-pairs, e.g. k= ± a
    π
    k= + a moves
    π
    k= - a moves
    This defines a pair of waves moving right and left.
    Two trivial ways to superpose these waves are:
    +e -e
    i(kx ) i(kx )

    Ψ +¿ ≈e Ψ −¿≈ e
    ¿ −i (kx ) ¿ −i (kx )

    Ψ +¿ ≈¿ 2cos(kx) Ψ −¿≈¿ 2isin(kx)


    4 (kx) 4 (kx)
    2 2
    2 2
    ¿ Ψ +¿∨¿ ≈¿ ¿ cos ¿ Ψ −¿∨¿ ≈ ¿ ¿ sin
    Tight binding theory
    In solid-state physics, the tight binding model is
    an approach to the calculation of electronic band
    structure using an approximate set of wave functions
    based upon superposition of wave functions for
    isolated atoms located at each atomic site. In this
    approach, interactions between different atomic sites
    are considered as perturbations, i.e. correction to the
    atomic potential ΔU is small.
    H = Hat + ΔU(r)
    A solution ψ(r) to the time-independent single
    electron Schrödinger equation is then approximated
    as linear combination of atomic orbitals φn( r − Rn ):
    φ(r) = ∑n bn φn(r)

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