Magnetism Within the Limitations of the LDA Band Structure Calculations |
| B. Szpunar Department of Materials and Metallurgical Engineering, Queen's University, Kingston, Ont. K7L3N6, Canada |
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| We discuss the limitations of the local density approximation for high-temperature superconductors and related to them parent antiferromagnetic insulators. The calculated band-gap accuracy is pointed out for two cases: C60-FCC and YBa2Cu3O6. We also compare the results for parent CaCuO2 and NiO systems, as well as discuss the role of gradient and self-energy (GW) corrections for the Mott insulators. |
| DOI: 10.12693/APhysPolA.84.21 PACS numbers: 71.25.-s, 75.10.Lp |