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Classical Harmonic Crystal - 3D

1) The document describes the classical harmonic crystal model extended to 3D. It considers a monatomic basis with p atoms in each unit cell. 2) For each wave vector k, there are 3p normal modes of vibration. 3 are acoustic modes with frequencies approaching 0 as k approaches 0, while the other 3p-3 are optical modes with constant frequencies. 3) Along symmetry directions in cubic crystals, two transverse optical modes are degenerate in frequency and lower than the longitudinal mode frequency. This is due to the additional restoring force acting on the longitudinal mode.

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63 views3 pages

Classical Harmonic Crystal - 3D

1) The document describes the classical harmonic crystal model extended to 3D. It considers a monatomic basis with p atoms in each unit cell. 2) For each wave vector k, there are 3p normal modes of vibration. 3 are acoustic modes with frequencies approaching 0 as k approaches 0, while the other 3p-3 are optical modes with constant frequencies. 3) Along symmetry directions in cubic crystals, two transverse optical modes are degenerate in frequency and lower than the longitudinal mode frequency. This is due to the additional restoring force acting on the longitudinal mode.

Uploaded by

txtanveer
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Classical

Harmonic Crystal 3D
Extension to 3D
Monatomic BL rst
U harm. =
Matrix/Tensor D

1 u ( R ) D( R R")u ( R") 2R R"


D(R R) = D(R R) D(R R) = D(R R) See A&M

Make use of symmetries to derive prop. of D(R R)

R D( R) = 0

3N Eq. of Mot., one for each 3 components of displ. of N ions harm. U ( R ) = = D ( R R)u ( R) Mu u ( R ) R ,

Assume harm. SoluAons: Use B-vK b.c. s:

i(k u ( R, t ) = e R t )

is complex polarizaAon vector


Very large integers Remember, only values of k lying in primiAve cell of RL give disAnct soluAons

u ( R + ni ai ) = u ( R ), N = N1 N 2 N 3
n5 n1 n2 k = b1 + b2 + b3 N1 N2 N3

Allowed values of k

Next Page

Classical Harmonic Crystal 3D


Subst. assumed soluAons into eqs. of moAon:
ik R M = D(k ) , where D(k ) = D( R )e 2

D(k) is even funcAon of k and a real, symmetric matrix.(from above symmetries)

From matrix algebra - real symm. matrix has 3 real e-vectors that saAsfy e-val. Eq. --- diagonalizes matrix D(k)); 1, 2, 3 D(k ) s (k ) = s (k ) s (k )
e-vectors can be made orthonormal

s (k ) s (k ) = ss , s, s = 1,2,3
2

So e-val. Eq. becomes

M s = D(k ) s = s (k ) s
As in 1D case

s ( k ) = and frequencies s ( k ) ; when k 0, M

3 normal modes with wave vector k will have pol. vectors s(k)

s (k ) c s (k ) k , >> a

In general, in 3D must consider relaAonships among direcAons of pol. vectors, , and direcAons of propagaAon vectors, k.
Isotropic media Choose one s parallel to k (longitudinal); other two are perpendicular to k (transverse) Anisotropic media (not so simple) For k along symmetry axes (3-fold, 4-fold, 6 fold) one pol. can be chosen along k, and the other two perpendicular (common in cubic matls). Refer to long. And transverse modes even for general direcAon where they are mixed not purely long. or transverse.

3D LaBce with a Basis (Introduce index to refer to ions in the basis) OPTICAL MODES

Classical Harmonic Crystal 3D


Cells vibrate as a unit

For each k, 3p normal modes, where p is number of ions in basis Frequencies s ( k () s = 1, 2, .p) are all funcAons of k with periodicity of RL. (k ) to 0 linearly as k 0. Three of 3p branches are acousHc -- gsoes ( k ) as k 0. Other 3(p-1) branches a re o pHcal - - c onst. s Ions vibrate s (k ) relative to Along symmetry direcHons in one another cubic crystals, 2 transverse L in cells T modes are degenerate and lower
T in freq,. than long. mode L T T

ZB

SchemaHc for p = 2

ZB

Why are freq. of L modes higher than T? Additional contrib. to restoring force for L. Optical due to long range Coulomb interactions; acoustic due to elastic restoring forces being smaller for T than for L.

Important points:
1) 2) 3) 4) Original Eqs. of moAon: p atoms/cell, N cells, 3pN equaAons Reduce to set of eqs. in k-space; only 3p equaAons, (for each allowed k, N values of k. Results in terms of set of independent SHOs for each k (can always diagonalize matrix D(k)) ( Generate dispersion relaAons k ) s.

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