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about LDA band gap of bulk Si Date: 2005/04/06 00:31 Name: Brighton Yan   <bhyan@castu.tsinghua.edu.cn> Hi, It's well known that the LDA band gap is always smaller than the experimental value. However, during my calculation using OPENMX I've obtained those band gaps(about 1.15ev) of bulk crystalline silicon, very close to the experimental gap(1.17ev), even most of them(1.4ev or 1.5ev) are larger than this value. I wonder whether the LDA gap has been corrected automatically in OPENMX code or some fatal errors have been made in my calculation. In my input file, Si.dat, some of these main parameters are given by: -------- <Definition.of.Atomic.Species Si Si7.5-s22p22 Si_TM Definition.of.Atomic.Species> scf.XcType LDA scf.EigenvalueSolver band scf.Kgrid 10 10 10 orderN.HoppingRanges 10.0 orderN.NumHoppings 2 orderN.RecursiveLevels 6 orderN.NumPoles 100 orderN.ChargeDeviation 1.0e-6 -------- It should be noted that when different PAO is employed, quite different results are obtained as follows: -------- PAO Utot Band Gap Si7.5-s22p22 -7.7816 1.15 Si7.0-s22p22 -7.9041 1.52 Si6.0-s22p22 -7.7702 1.37 -------- By the way, does the origin(0.0ev) fo the energy in both DOS calculation and BAND dispersion correspond to the Fermi energy ? Thanks !

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Re: about LDA band gap of bulk Si ( No.1 ) Date: 2005/04/07 18:02 Name: T.Ozaki Thank you for your report. I have found that the overestimated band gap is due to the lack of the non-local part for the d-state in Si_TM.vps. It seems that Si_TM.vps does not provide an appropriate potential to the conduction band for which the d-state contributes. To improve it, new relativistic pseudo potentials (Si_LDA.vps, Si_GGA.vps) and new basis functions have been generated including the d-states which are downloadable from http://staff.aist.go.jp/t-ozaki/vps_pao/Si/index.html The revised pseudo potential well reproduces a previously reported LDA gap of bulk Si as well as the lattice constant (see the above web). Please try the calculations using the pseudo potentials. As for the basis set, Si7.0R and Si7.5R seem to be close to an overcomplete basis set, maybe the best choice for the basis set is Si6.0R-s2p2d1 or Si6.5R-s2p2d1. > By the way, does the origin(0.0ev) fo the energy in both DOS calculation and BAND > dispersion correspond to the Fermi energy ? You are right. The following is just a remark. When a unexpected band gap is obtained, there would be two reasons: (1) less accurate basis set A less accurate basis set (short cutoff and small number of basis functions) overestimates eigenvalues of the conduction band, since the conduction band usually more extends and more oscillates than the valence band in real space. (2) less accurate pseudo potential When the lower excited states are crucial to determine the band gap, it is desirable to include the first excited state (polarization state) in the generation of pseudo potential. The Si pseudo potential was the case. Since the d-state is not included in the pseudo potential generation for the other elements (P, S, Cl, Ge, As, Se, Br), I wonder that the band gap of materials consisting of these elements is less reproduced. If someone reports any flaw in pseudo potentials of these elements, I would appreciate the cooperations. Regards, T. Ozaki Re: about LDA band gap of bulk Si ( No.2 ) Date: 2005/04/10 12:21 Name: Brighton Yan The same trouble has also been found for Ge case. It seems that those pseudopotentials and PAOs should be revised.

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