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band_structure_of_nanocrystals [2014/11/18 11:54] prokop |
band_structure_of_nanocrystals [2014/11/20 15:43] |
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- | ====== Band structure of nanocrystals ====== | ||
- | There is a possibility to get view of fuzzy band structure by Fourier transform of eigenstates of nanocrystal (i.e. cluster without periodic boundary condition). See [[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.195420|Hapala et.al,Phys.Rev.B87,195420]]. | ||
- | |||
- | === Availability === | ||
- | |||
- | this is implemented only in Prokop's personal versions of Fireball located in | ||
- | /data/home/hapala/Fireball_dev/src_1.0-BSfinal | ||
- | /data/home/hapala/Fireball_dev/progs_Jellium_mod | ||
- | |||
- | ==== 3D Fourier fransform of Molecular Orbitals ==== | ||
- | |||
- | ''fireball.in'' | ||
- | &OPTION | ||
- | basisfile = answer.bas | ||
- | nstepf = 1 | ||
- | icluster = 1 | ||
- | ifixcharge = 1 | ||
- | dt = 0.5 | ||
- | &END | ||
- | &OUTPUT | ||
- | iwrtewf = 1 | ||
- | &END | ||
- | &MESH | ||
- | iewform = 5 | ||
- | npbands = 5 | ||
- | pbands = 159,160,161,162,163 | ||
- | &END | ||
- | |||
- | |||
- | ==== 1D cuts of Fuzzy Band Structure ==== | ||
- | |||
- | ''fireball.in'' | ||
- | |||
- | &OPTION | ||
- | basisfile = answer.bas | ||
- | nstepf = 1 | ||
- | icluster = 1 | ||
- | ifixcharge = 1 | ||
- | dt = 0.5 | ||
- | &END | ||
- | &OUTPUT | ||
- | iwrtewf = 1 | ||
- | &END | ||
- | &MESH | ||
- | iewform = 6 | ||
- | &END | ||
- | |||
- | ''kscan.optional'' | ||
- | |||
- | 1 # byEnerg | ||
- | -8.0000 1.0000 # Emin Emax | ||
- | 5.50 # alat | ||
- | 48 100 # nlines nkpoints | ||
- | 2.0 0.0 0.0 1.0 1.0 0.0 | ||
- | 2.0 0.0 0.0 1.0 -1.0 0.0 | ||
- | 2.0 0.0 0.0 1.0 0.0 1.0 | ||
- | 2.0 0.0 0.0 1.0 0.0 -1.0 | ||
- | 0.0 2.0 0.0 1.0 1.0 0.0 | ||
- | 0.0 2.0 0.0 -1.0 1.0 0.0 | ||
- | 0.0 2.0 0.0 0.0 1.0 1.0 | ||
- | 0.0 2.0 0.0 0.0 1.0 -1.0 | ||
- | 0.0 0.0 2.0 -1.0 0.0 1.0 | ||
- | 0.0 0.0 2.0 1.0 0.0 1.0 | ||
- | 0.0 0.0 2.0 0.0 1.0 1.0 | ||
- | 0.0 0.0 2.0 0.0 -1.0 1.0 | ||
- | -2.0 0.0 0.0 -1.0 1.0 0.0 | ||
- | -2.0 0.0 0.0 -1.0 -1.0 0.0 | ||
- | -2.0 0.0 0.0 -1.0 0.0 1.0 | ||
- | -2.0 0.0 0.0 -1.0 0.0 -1.0 | ||
- | 0.0 -2.0 0.0 1.0 -1.0 0.0 | ||
- | 0.0 -2.0 0.0 -1.0 -1.0 0.0 | ||
- | 0.0 -2.0 0.0 0.0 -1.0 1.0 | ||
- | 0.0 -2.0 0.0 0.0 -1.0 -1.0 | ||
- | 0.0 0.0 -2.0 1.0 0.0 -1.0 | ||
- | 0.0 0.0 -2.0 -1.0 0.0 -1.0 | ||
- | 0.0 0.0 -2.0 0.0 1.0 -1.0 | ||
- | 0.0 0.0 -2.0 0.0 -1.0 -1.0 | ||
- | 1.0 1.0 1.0 0.0 1.0 1.0 | ||
- | 1.0 1.0 1.0 1.0 0.0 1.0 | ||
- | 1.0 1.0 1.0 1.0 1.0 0.0 | ||
- | -1.0 1.0 1.0 0.0 1.0 1.0 | ||
- | -1.0 1.0 1.0 -1.0 0.0 1.0 | ||
- | -1.0 1.0 1.0 -1.0 1.0 0.0 | ||
- | 1.0 -1.0 1.0 0.0 -1.0 1.0 | ||
- | 1.0 -1.0 1.0 1.0 0.0 1.0 | ||
- | 1.0 -1.0 1.0 1.0 -1.0 0.0 | ||
- | -1.0 -1.0 1.0 0.0 -1.0 1.0 | ||
- | -1.0 -1.0 1.0 -1.0 0.0 1.0 | ||
- | -1.0 -1.0 1.0 -1.0 -1.0 0.0 | ||
- | 1.0 1.0 -1.0 0.0 1.0 -1.0 | ||
- | 1.0 1.0 -1.0 1.0 0.0 -1.0 | ||
- | 1.0 1.0 -1.0 1.0 1.0 0.0 | ||
- | -1.0 1.0 -1.0 0.0 1.0 -1.0 | ||
- | -1.0 1.0 -1.0 -1.0 0.0 -1.0 | ||
- | -1.0 1.0 -1.0 -1.0 1.0 0.0 | ||
- | 1.0 -1.0 -1.0 0.0 -1.0 -1.0 | ||
- | 1.0 -1.0 -1.0 1.0 0.0 -1.0 | ||
- | 1.0 -1.0 -1.0 1.0 -1.0 0.0 | ||
- | -1.0 -1.0 -1.0 0.0 -1.0 -1.0 | ||
- | -1.0 -1.0 -1.0 -1.0 0.0 -1.0 | ||
- | -1.0 -1.0 -1.0 -1.0 -1.0 0.0 | ||
- | |||
- | ''klines_XXXXX.dat'' | ||
- | |||
- | 1 391.30476603 391.30476603 391.30476603 391.30476603 287.45162513 ... | ||
- | 2 391.20959758 391.21921233 390.08793464 391.61800721 295.99428664 ... | ||
- | 3 389.17880205 389.77130848 387.81208053 388.10778349 306.53352273 ... | ||
- | |||
- | |||
- | ''klines_TOT.dat'' | ||
- | |||
- | |||
- | Ei rho(k1) rho(k2) rho(k3) rho(k4) rho(k5) ... | ||
- | -7.99755 413.91048549 428.76133304 440.87314746 450.14882297 456.52837031 ... | ||
- | -7.99140 394.18797633 403.02567283 409.86012222 414.38007661 416.29758353 ... | ||
- | -7.97472 418.51477832 433.83793597 448.50901654 462.18377663 474.53904963 ... | ||
- | -7.96729 262.72449682 269.69434762 274.26597685 275.89514172 285.23659456 ... | ||
- | |||
- | |||
- | === plotting results === | ||
- | |||
- | #!/usr/bin/python | ||
- | from pylab import * | ||
- | import numpy | ||
- | dE = 0.02 # [ eV ]choose width of energy-bins for plotting | ||
- | F = transpose(genfromtxt( 'klines_TOT.dat' )) | ||
- | Es = F[0] | ||
- | Ps = transpose(F[1:]) | ||
- | Emin =Es.min(); Emax =Es.max() | ||
- | Pgrid = zeros( ( int( (Emax-Emin)/dE )+1 , shape(Ps)[1] ) ) | ||
- | n = len(Es) | ||
- | for i in range(n): | ||
- | iE = int((Es[i]-Emin)/dE) | ||
- | #Pgrid[iE] += Ps[i] # overlaping (=degenerated) states are summed up | ||
- | Pgrid[iE] = numpy.vstack([Pgrid[iE],Ps[i] ]).max(axis=0) # for overlaping (=degenerated) states is taken maximum | ||
- | # choose color map reference here http://wiki.scipy.org/Cookbook/Matplotlib/Show_colormaps | ||
- | cmap='spectral' | ||
- | figure( figsize=(5,10) ) | ||
- | extent = ( 0,2, Emin, Emax ) | ||
- | imshow( Pgrid, origin='image', extent=extent, cmap = cmap ) | ||
- | xticks([0,2] , ['$\Gamma$','X'], fontsize=16) # x-axis ticks Gamma and X vector | ||
- | colorbar() | ||
- | savefig('FuzzyBand.png', bbox_inches='tight' ) | ||
- | show() | ||
- | |||
- | {{:si-bulk:fuzzyband.png|}} |