Spin-Polarized GLLB-SC potential and efficient real time LCAO ...
Spin-Polarized GLLB-SC potential and efficient real time LCAO ...
Spin-Polarized GLLB-SC potential and efficient real time LCAO ...
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Magnetic moments! Improves local magnetic moments forantiferromagnetic metal oxides! Co2FeSi also is improved. DOS of minority spin issplit to two parts as with LDA+U. (however, stillmetallic, not semi-metallic).! Overestimates the magnetic moment offerromagnetic metalsCo2FeSi Fe Co Ni MnO FeO CoO NiOLDA 5.02 2.17 1.59 0.61PBEsol 5.29 2.02 1.62 0.65 4.29 3.43 2.41 1.33<strong>GLLB</strong> 6.06 N/A N/A 0.78 4.71 3.81 2.76 1.65<strong>GLLB</strong><strong>SC</strong> 6.17 3.08 2.01 0.83 4.61 3.82 2.77 1.67exp 6 2.22 1.7 0.7 4.6-4.8 4.2 3.4-4.0 1.6-1.9
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