Magnetism Within the Limitations of the LDA Band Structure Calculations

• Authors: B. Szpunar
• Languages of publication: EN

Abstracts

EN

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: C_{60}-FCC and YBa_{2}Cu_{3}O_{6}. We also compare the results for parent CaCuO_{2} and NiO systems, as well as discuss the role of gradient and self-energy (GW) corrections for the Mott insulators.

Keywords

EN

71.25.-s; 75.10.Lp

Discipline

• 75.10.Lp: Band and itinerant models

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1993
• Volume: 84
• Issue: 1
• Pages: 21-42

Dates

published

1993-07

Contributors

author

B. Szpunar

• Department of Materials and Metallurgical Engineering, Queen's University, Kingston, Ont. K7L3N6, Canada

Identifiers

DOI

10.12693/APhysPolA.84.21