Electronic structure of CaCuO2, parent of the high-Tc superconductors

✍ Scribed by D. Singh; W.E. Pickett; H. Krakauer

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 117 KB
• Volume: 162-164
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(89)90757-0

✦ Synopsis

Well converged local spin density approximation (LSDA) based electronic structure calculations are reported for CaCuO 2. As in the case of undoped LagCuO 4 a paramagnetic metallic ground state is found in disagreement with experiment. CalcUlations, in which staggered magnetic fields were applied to the Cu ions are also found to give an incorrect ground state. On the other hand calculations performed using a modified exchange correlation potential with an enhanced anisotropy in the Cu spheres yield an antiferromagnetic insulating ground state.