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bandstructure of GaAs Date: 2014/08/11 03:32 Name: Zahra   <zhr_ahangari@yahoo.com> Hello; Actually I have started working with this software recently. I ran the GaAs.dat file in order to obtain the bandstructure of GaAs but it does not converge. Is it possible for you to help me? I have also run the code for bulk silicon, but the final bandgap is not correct and it is very smaller than 1.12eV. Another point is that the valence band is not located at zero. Thanks in advance.

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Re: bandstructure of GaAs ( No.1 ) Date: 2014/08/11 17:13 Name: T. Ozaki Hi, There is an example for the calculation of GaAs at http://www.openmx-square.org/openmx_man3.7/node87.html Also, there is an example for the calculation of bulk Si at http://www.jaist.ac.jp/~t-ozaki/vps_pao2013/Si/Si_Soft/index.html The band gap of bulk Si is known to be underestimated by GGA. The top of valence band can be adjusted to be zero if you like. Regards, TO

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