band_structure_of_nanocrystals
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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|}} | ||
band_structure_of_nanocrystals.txt ยท Last modified: 2014/11/20 15:43 (external edit)
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