Professional Documents
Culture Documents
Equation of Motion and Dynamical Matrix
Equation of Motion and Dynamical Matrix
Equation of Motion and Dynamical Matrix
Here, we recall the equations of motion (EoM) and the derivation of the dynam-
ical matrix for the nuclear motion in a crystal. Let us assume a perfect crystal
with periodic boundary conditions at 0 Kelvin. We dene R as the position
vectors to the -th atom within an arbitrarily chosen 'zero' unit cell, and the
position vector to the n-th unit cell is denoted by Rn . Hence the equilibrium
position of atom in unit cell n can be written as Rn = Rn + R . If we denote
the Cartesian components of the displacement vector of atom in unit cell n
with sni , where i takes the three values x, y, z , we can write for the kinetic
energy:
N X r X 3 2
X M dsn i (t)
T = . (1)
n=1 =1 i=1
2 dt
Here, M is the mass of atom , and N is the number of unit cells, r the number
of atoms per unit cell, and i stands for the three Cartesian coordinates x, y, z .
Hence the total number of degrees of freedom is 3rN . The potential energy W
as a function of the nuclei coordinates x can be expanded into a Taylor series
in the atomic coordinates.
X W (x
W (sni ) = W (Rn ) + sni
ni
sni x=Rn
2 W (x
1XX
+ sni sn0 0 i0 + O(s3 ) (2)
2 ni 0 0 0 sni sn0 0 i0 x=Rn
ni
1
0 0 0
force constants nni i = ni
n0 0 i0 leads to:
d2 sni X 0 00
M = nni i sn0 0 i0 . (5)
dt2 n0 0 i0
and we nd
0 0
X
i
Di (q)c0 i0 = 2 (q)ci (9)
0 i0