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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 === | ||
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pbands = 159,160,161,162,163 | pbands = 159,160,161,162,163 | ||
&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 ... | ||