Polarization dependence of absorption using a q-shift
Byeongchan Lee
Hi everyone,
I'm trying to reproduce the results of Phys. Rev. B 92, 115438 regarding the anisotropic oscillator strength of monolayer ReS2. As far as I understand, the polarization of light in BerkeleyGW can be incorporated by introducing a small q-shift between WFN and WFNq when using the use_velocity.
Below are the lattice vectors of my system.
Lattice vectors (real space)
1.000000 0.000000 0.000000
-0.490187 0.890242 0.000000
0.000000 0.000000 3.901380
Lattice vectors (reciprocal space)
1.000000 0.550622 -0.000000
0.000000 1.123290 0.000000
0.000000 -0.000000 0.256320
Based on these reciprocal lattice vectors, I defined the q-shifts to probe light polarization along the real-space x and y directions.
Here are the kgrid.inp inputs for the two WFNq cases.
x-direction
32 32 1
0.45 0.35 0.0
0.00089792 -0.00044015 0.0
6.40798853000000 0.00000000000000 0.00000000000000
-3.14111032000000 5.70466012000000 0.00000000000000
0.00000000000000 0.00000000000000 25.00000000000000
12
0 3.64230406000000 1.58404777000000 12.54128875000000
0 -0.80033390000000 -0.55878070000000 12.43042025000000
0 0.82390424000000 1.73246723000000 12.50000000000000
0 2.01807246000000 -0.70720027000000 12.47172950000000
1 3.86533379000000 -1.79171560000000 13.66774800000000
1 3.77744669000000 -0.07772200000000 10.91728625000000
1 0.51643208000000 -1.96188538000000 13.83802525000000
1 0.67565068000000 0.17578072000000 10.73753650000000
1 2.16635204000000 0.84947506000000 14.23420400000000
1 2.32556611000000 2.98715183000000 11.13365975000000
1 -1.02337432000000 2.81696904000000 11.30394600000000
1 -0.93549793000000 1.10297510000000 14.05441350000000
36 36 270
.false.
.false.
.false.
y-direction
32 32 1
0.45 0.35 0.0
0.000 -0.001 0.0
6.40798853000000 0.00000000000000 0.00000000000000
-3.14111032000000 5.70466012000000 0.00000000000000
0.00000000000000 0.00000000000000 25.00000000000000
12
0 3.64230406000000 1.58404777000000 12.54128875000000
0 -0.80033390000000 -0.55878070000000 12.43042025000000
0 0.82390424000000 1.73246723000000 12.50000000000000
0 2.01807246000000 -0.70720027000000 12.47172950000000
1 3.86533379000000 -1.79171560000000 13.66774800000000
1 3.77744669000000 -0.07772200000000 10.91728625000000
1 0.51643208000000 -1.96188538000000 13.83802525000000
1 0.67565068000000 0.17578072000000 10.73753650000000
1 2.16635204000000 0.84947506000000 14.23420400000000
1 2.32556611000000 2.98715183000000 11.13365975000000
1 -1.02337432000000 2.81696904000000 11.30394600000000
1 -0.93549793000000 1.10297510000000 14.05441350000000
36 36 270
.false.
.false.
.false.
However, even with these q-shifts, I'm still unable to reproduce the strong polarization anisotropy reported in the reference.
Is there something incorrect in the way I'm defining the q-shift or constructing the WFN/WFNq? Or is the treatment of light polarization in BerkeleyGW supposed to be done differently?
Any insights or suggestions would be greatly appreciated.
Thanks in advance!
David Strubbe
kgrid code
input format (kgrid.inp)
5 5 5 ! numbers of k-points along b1,b2,b3 0.5 0.5 0.5 ! k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step) ! These first two lines are the usual Monkhorst-Pack parameters. 0.0 0.0 0.001 ! a small q-shift (0.0 unshifted, 0.001 shifted by one 1000th of b3) ! This is for WFNq in Epsilon.
|
|
David A. Strubbe (he/him/his) Associate Professor of Physics Chair of the Physics Graduate Group University of California, Merced Office: ACS 251 Phone: +1-209-228-4481
|
You received this message because you are subscribed to the Google Groups "BerkeleyGW Help" group.
To unsubscribe from this group and stop receiving emails from it, send an email to help+uns...@berkeleygw.org.
To view this discussion visit https://groups.google.com/a/berkeleygw.org/d/msgid/help/1f3ed2a3-9ba5-4859-9a15-2d8650ae0e55n%40berkeleygw.org.