Thursday, April 7, 2011

Power generation of a photo cell as a function of the electronic band gap

Following the post on

http://xiaoshanxu.blogspot.com/2010/07/blog-post.html

we calculated the power generation of a photo cell as a function of band gap, assuming the filling factor is unity.






As one can see that 1.1 eV is the optimal gap in terms of power generation.

Tuesday, February 8, 2011

Systematic extinction rules

Systematic extinction rules

The structural factor in the crystallographic diffraction is:

$F=\Sigma { f_j exp(j \vec{r} \vec{k})}$,

where $j$ runs through all the atoms in the unit cell.

When the unit cell has more than one primitive cell in it, there might be some cases that $F$ can be zero. This is called systematic extinction (absence).

For example in BCC, for every atom at position $r$, there is another identical one at $\vec{r}+(1/2,1/2,1/2)$. Then the structural factor becomes:

$F=1+exp[i\pi (h+k+l)]$,

where $(h,k,l)$ are the reciprocal indices.

Obviously, $F$ is zero when $h+k+l=2n+1$.

TABLE I, Systematic absence because of lattice type
Lattice type
Symbol
Absence
a-center (100)
A
k+l=2n+1
b-center (010)
B
h+l=2n+1
c-center (001)
C
h+k=2n+1
face center
F
h,k,l not all odd and not all even
body center
I
h+k+l=2n+1
rhomohedral
R
-h+k+l=3n+1
hexagonal
H (triple unit cell)
h-k=3n+1 or
h-k=3n+2
primitive
P
no absence




Above is only the systematic absence caused by typical symmetry of lattice types. There are other systematic absences coming from existence of screw axis and glide planes. In the end, for every space group the systematic absence is more complicated than the cases shown in the above table.

To get complete information or to find out the systematic absence for every space group, one can use Bilbao server : http://www.cryst.ehu.es/. Just click on " HKLCONDReflection conditions of Space Groups" and input the space group number.

Saturday, January 29, 2011

Long wavelength dispersion relation in a solid

Long wavelength dispersion relation in a solid

In solid state physics, perhaps the most visited two elementary excitations are phonons (vibration) and magnons (spin wave). It is interesting to notice that the long wavelength dispersion relation are different for them, i.e.
phonon: \omega_p\sim q
magnon: \omega_m\sim q^2,
where is the frequency and q is the wave vector.

One can go back to the derivation of those two excitations and find the mathematical reason. On the other hand, the origin can be resorted to the fundamental difference between the two equation of motions.
phonon: d^2x/dt^2+kx=0
magnon: dL/dt+M=0,
where x is the displacement,L is the angular momentum, k is the spring constant and M is the torque.

In solid, the restoring force for an oscillator comes from the imbalance of the interaction between neighbors. For long sinusoidal wave, it is always propotional to q^2.

Hence, the final dispersion relation will be decided by the equation of motion. Since for phonon, it involves second derivative, one gets \omega_p\sim q; for magnon, the first derivative gives \omega_m\sim q^2.