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MM: Fachverband Metall- und Materialphysik
MM 14: Computational Materials Modelling - Methods I
MM 14.2: Vortrag
Montag, 16. März 2020, 16:00–16:15, IFW D
Modified Becke-Johnson calculations using pseudopotential plane-wave approach: Systematic analysis — •Hazem Abu-Farsakh1, Mohammad Abu-Jafar2, and Abdallah Qteish3 — 1Dept. of General Sciences, Prince Sultan University, Riyadh, Saudi Arabia — 2Dept. of Physics, An-Najah National University, Nablus, Palestine — 3Dept. of Physics, Yarmouk University, Irbid, Jordan
The modified Becke-Johnson exchange potential (mBJ) has been promising for providing accurate band gaps for various types of solids at low cost. The optimization of the mBJ potential was done using the all-electron (AE) electronic structure technique and it is usually tested within the AE method (mBJ@AE). On the other hand, the performance of the mBJ with the pseudoptential approach (mBJ@PP) is not well explored. We therefore present systematic investigation of the electronic structure of different semiconductors and insulators employing the mBJ@PP approach. mBJ@AE and screened hybrid functional YS-PBE0 calculations are also performed for comparison. It is found that using typical PP’s the mBJ@PP calculations lead to bandgaps that are significantly smaller than in the mBJ@AE approach. The best agreement with the mBJ@AE band gaps is obtained by including the outer core p electrons as valence in the cation PPs. For the considered systems, apart from Cu2O and ScF3, the obtained bandgaps are in very good agreement with those of YS-PBE0, G0W0, and experiment. We also investigate the calculated binding energies of the semicore d electrons, upper valence bandwidths, and electron effective masses. Explanations of the mBJL@PP results are provided.