band_structure_of_nanocrystals
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band_structure_of_nanocrystals [2014/11/18 11:59] prokop |
band_structure_of_nanocrystals [2014/11/18 14:33] prokop |
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| ====== Band structure of nanocrystals ====== | ====== 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]]. | + | The 'fuzzy band structure' (i.e. cluster without periodic boundary condition) of an nanocrystal can be obtained by Fourier transform of it's eigenstates. See [[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.195420|Hapala et.al,Phys.Rev.B87,195420]]. In fireball there are two methods to do this projection. |
| + | - **3D Fourier transform of molecular orbitals** - in this method we choose several molecular orbitals, project them on grid and let fireball execute Fast fourier transform on this grid. The problem is that the result is complex ( real part correspond to symmetric components of the real wavefunction and imaginary part to antisymetric componenets ). For easier visualization we compute square of absolute value, which corresponds to density of the state in k-space. This property is exported as .xsf file. | ||
| === Availability === | === Availability === | ||
| Line 28: | Line 30: | ||
| &END | &END | ||
| + | ''kmap.optional'' | ||
| + | |||
| + | 1 # byEnerg - if 1 choose orbitals by energy range else choose by pbands list | ||
| + | -8.59705 1.09186 # Emin Emax - energy range | ||
| + | 0 # PlotXSF? - save .xsf files | ||
| + | 0 # PlotPPN? - save 2D projectins (max along z-axis) into ppn image file for quick overview | ||
| + | 0 # PlotImag? - save real and imaginery part to independent files fft_Im_XXXX.xsf and fft_Re_XXXX.xsf | ||
| + | 1 # GetMaxPos - if 1 for each MO writes out position of global maximum of k-space density int kmaxs.dat | ||
| + | 5.50 # alat - lattice constant in angstroem | ||
| + | 0 # ValIn - write out value in different points defined in ksamples.optional | ||
| + | |||
| + | ''ksample.optional'' | ||
| + | |||
| + | 26 nksamples | ||
| + | 2.0 0.0 0.0 # HOMOs Gamma 100 | ||
| + | 0.0 2.0 0.0 | ||
| + | 0.0 0.0 2.0 | ||
| + | -2.0 0.0 0.0 | ||
| + | 0.0 -2.0 0.0 | ||
| + | 0.0 0.0 -2.0 | ||
| + | 1.0 1.0 1.0 # HOMOs Gamma 111 | ||
| + | -1.0 1.0 1.0 | ||
| + | 1.0 -1.0 1.0 | ||
| + | -1.0 -1.0 1.0 | ||
| + | 1.0 1.0 -1.0 | ||
| + | -1.0 1.0 -1.0 | ||
| + | 1.0 -1.0 -1.0 | ||
| + | -1.0 -1.0 -1.0 | ||
| + | 0.0 1.0 1.0 # LUMOs X | ||
| + | 0.0 -1.0 1.0 | ||
| + | 0.0 1.0 -1.0 | ||
| + | 0.0 -1.0 -1.0 | ||
| + | 1.0 0.0 1.0 | ||
| + | -1.0 0.0 1.0 | ||
| + | 1.0 0.0 -1.0 | ||
| + | -1.0 0.0 -1.0 | ||
| + | 1.0 1.0 0.0 | ||
| + | -1.0 1.0 0.0 | ||
| + | 1.0 -1.0 0.0 | ||
| + | -1.0 -1.0 0.0 | ||
| + | |||
| + | |||
| + | '' kmaxs.dat '' | ||
| + | |||
| + | iband, eigen_k(iband,1), imax, jmax, kmax, ValMax, rimax, rjmax, rkmax | ||
| + | 107 -7.40951516 -3 -3 -3 2968.71621697 -0.70854607 -0.70769619 -0.70733483 | ||
| + | 108 -7.38731466 -4 -3 -2 3133.46757266 -0.94472810 -0.70769619 -0.47155655 | ||
| + | 109 -7.38677828 -4 -2 -3 3128.34104148 -0.94472810 -0.47179746 -0.70733483 | ||
| + | 110 -7.26838823 -4 -4 0 1878.06049291 -0.94472810 -0.94359492 0.00000000 | ||
| + | ... | ||
| + | |||
| + | |||
| + | ''ksamples.dat'' | ||
| + | |||
| + | Ei rho(k1) rho(k2) rho(k3) rho(k4) rho(k5) rho(k6) | ||
| + | -2.08815 16.68657904 3.16266264 10.09450414 16.68657904 3.16266264 10.09450414 ... | ||
| + | -2.08681 5.87885299 17.02497532 10.22090870 5.87885299 17.02497532 10.22090870 ... | ||
| + | -2.06449 28.89941918 27.76432636 29.01794378 28.89941918 27.76432636 29.01794378 ... | ||
| + | ... | ||
| {{:fouruermo.png|}} | {{:fouruermo.png|}} | ||
| Line 109: | Line 170: | ||
| 2 391.20959758 391.21921233 390.08793464 391.61800721 295.99428664 ... | 2 391.20959758 391.21921233 390.08793464 391.61800721 295.99428664 ... | ||
| 3 389.17880205 389.77130848 387.81208053 388.10778349 306.53352273 ... | 3 389.17880205 389.77130848 387.81208053 388.10778349 306.53352273 ... | ||
| + | ... | ||
| ''klines_TOT.dat'' | ''klines_TOT.dat'' | ||
| Line 119: | Line 180: | ||
| -7.97472 418.51477832 433.83793597 448.50901654 462.18377663 474.53904963 ... | -7.97472 418.51477832 433.83793597 448.50901654 462.18377663 474.53904963 ... | ||
| -7.96729 262.72449682 269.69434762 274.26597685 275.89514172 285.23659456 ... | -7.96729 262.72449682 269.69434762 274.26597685 275.89514172 285.23659456 ... | ||
| + | ... | ||
| === plotting results === | === plotting results === | ||
band_structure_of_nanocrystals.txt · Last modified: 2014/11/20 15:43 (external edit)
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