Tight-binding approximation
References:
1) Solid State Physics –
By N. W. Ashcroft and N. D. Mermin
2) The Oxford Solid State Basics
By Steven H. Simon
3) Band Theory and Electronic Properties of Solids
J. Singleton
D. Choudhury – PH41014 – IIT Kharagpur
Tight-binding approximation
A group of Na atoms assembled into a body-centered cubic lattice
with a lattice constant ~ cm rather than ~ Å
All electrons would then be in atomic levels localized at lattice
sites, bearing no resemblance to the linear combination of a few
plane waves described earlier
On gradually shrinking the artificially large lattice constant of Na
atoms, at some interatomic spacing (comparable to the spatial
extent of its wavefunction), electrons on one atoms will start
feeling the presence of the other atoms. Modification of electronic
levels thus becomes necessary
The tight-binding approximation deals with the case where the
overlap of atomic wave functions is enough to require corrections
to the picture of isolated atoms, but not so much as to render the
atomic description irrelevant
D. Choudhury – PH41014 – IIT Kharagpur
Tight-binding approximation
A group of Na atoms assembled into a body-centered cubic lattice
with a lattice constant ~ cm rather than ~ Å
All electrons would then be in atomic levels localized at lattice
sites, bearing no resemblance to the linear combination of a few
plane waves described earlier
On gradually shrinking the artificially large lattice constant of Na
atoms, at some interatomic spacing (comparable to the spatial
extent of its wavefunction), electrons on one atoms will start
feeling the presence of the other atoms. Modification of electronic
levels thus becomes necessary
The tight-binding approximation deals with the case where the
overlap of atomic wave functions is enough to require corrections
to the picture of isolated atoms, but not so much as to render the
atomic description irrelevant
D. Choudhury – PH41014 – IIT Kharagpur
Tight-binding approximation
A group of Na atoms assembled into a body-centered cubic lattice
with a lattice constant ~ cm rather than ~ Å
All electrons would then be in atomic levels localized at lattice
sites, bearing no resemblance to the linear combination of a few
plane waves described earlier
On gradually shrinking the artificially large lattice constant of Na
atoms, at some interatomic spacing (comparable to the spatial
extent of its wavefunction), electrons on one atoms will start
feeling the presence of the other atoms. Modification of electronic
levels thus becomes necessary
The tight-binding approximation deals with the case where the
overlap of atomic wave functions is enough to require corrections
to the picture of isolated atoms, but not so much as to render the
atomic description irrelevant
D. Choudhury – PH41014 – IIT Kharagpur
Tight-binding approximation
A group of Na atoms assembled into a body-centered cubic lattice
with a lattice constant ~ cm rather than ~ Å
All electrons would then be in atomic levels localized at lattice
sites, bearing no resemblance to the linear combination of a few
plane waves described earlier
On gradually shrinking the artificially large lattice constant of Na
atoms, at some interatomic spacing (comparable to the spatial
extent of its wavefunction), electrons on one atoms will start
feeling the presence of the other atoms. Modification of electronic
levels thus becomes necessary
The tight-binding approximation deals with the case where the
overlap of atomic wave functions is enough to require corrections
to the picture of isolated atoms, but not so much as to render the
atomic description irrelevant
D. Choudhury – PH41014 – IIT Kharagpur
Crystal Hamiltonian
Bound level for Hat for an atom at the origin -
Wave functions for all N sites at positions R in the
Bravais lattice
The crystal Hamiltonian is -
- Includes all corrections to the atomic potential
required to produce the full periodic crystal potential
D. Choudhury – PH41014 – IIT Kharagpur
Linear combination of localized wave functions
The N linear combinations we require are -
where k ranges through the N values in the first Brillouin zone
Now
‘
Thus, the wavefunctions satisfy the Bloch condition with
wavevector k, while continuing to display the atomic character
D. Choudhury – PH41014 – IIT Kharagpur
Linear combination of localized wave functions
The N linear combinations we require are -
‘ ‘
where k ranges through the N values in the first Brillouin zone
Now
‘
Thus, the wavefunctions satisfy the Bloch condition with
wavevector k, while continuing to display the atomic character
D. Choudhury – PH41014 – IIT Kharagpur
The effect of ΔU(r) – Modification of w.f.
Due to ΔU(r) the atomic wavefunctions will, however, need
modifications from just
We seek as solutions for the full crystal Schrödinger’s equation -
One seeks a that can be expanded in a relatively small
number of localized atomic wavefunctions -
D. Choudhury – PH41014 – IIT Kharagpur
Crystal Schrödinger’s equation
The crystal Schrödinger’s equation -
Multiplying the above equation by the atomic wavefunction
and using -
We get -
D. Choudhury – PH41014 – IIT Kharagpur
Crystal Schrödinger’s equation
The crystal Schrödinger’s equation -
Multiplying the above equation by the atomic wavefunction
and using -
We get -
D. Choudhury – PH41014 – IIT Kharagpur
Crystal Schrödinger’s equation
The crystal Schrödinger’s equation -
Multiplying the above equation by the atomic wavefunction
and using -
We get -
D. Choudhury – PH41014 – IIT Kharagpur
The Bloch energies
Using the orthonormality of the wavefunctions -
The eigenvalue equation that determines the coefficients bn(k) and
the Bloch energies ε(k) -
D. Choudhury – PH41014 – IIT Kharagpur
The Bloch energies
Using the orthonormality of the wavefunctions -
The eigenvalue equation that determines the coefficients bn(k) and
the Bloch energies ε(k) -
D. Choudhury – PH41014 – IIT Kharagpur
The Bloch energies
The right-hand side contains terms like
Or involves terms like which are all small.
Thus the product is always small. This is
possible if is small whenever bm is not and vice versa
Thus, ε(k) must be close to an atomic level, say E0, and all the bm
except going with that level and levels degenerate with (or close
to) it in energy must be small
D. Choudhury – PH41014 – IIT Kharagpur
The Bloch energies
The right-hand side contains terms like
Or involves terms like which are all small.
Thus the product is always small. This is
possible if is small whenever bm is not and vice versa
Thus, ε(k) must be close to an atomic level, say E0, and all the bm
except going with that level and levels degenerate with (or close
to) it in energy must be small
D. Choudhury – PH41014 – IIT Kharagpur
s-band arising from a single atomic s-level
The eigenvalue equation -
Es is the energy of the atomic s-level
D. Choudhury – PH41014 – IIT Kharagpur
s-band arising from a single atomic s-level
The eigenvalue equation can be simplified to -
The 12 nearest neighbors of the
origin in a face-centered cubic lattice
D. Choudhury – PH41014 – IIT Kharagpur
s-band arising from a single atomic s-level
The eigenvalue equation can be simplified to -
The 12 nearest neighbors of the
origin in a face-centered cubic lattice
D. Choudhury – PH41014 – IIT Kharagpur
Bands arising from tight-binding approx.
The eigenvalue equation can be simplified to -
D. Choudhury – PH41014 – IIT Kharagpur
