On the failure of the LSD to describe the antiferromagnetic ground state of La2CuO4

✍ Scribed by W.M. Temmerman; H. Winter; Z. Szotek; G.Y. Guo

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 440 KB
• Volume: 172
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/0921-4526(91)90441-g

✦ Synopsis

The failure of the local spin density approximation to describe the antiferromagnetic ground atatc of La,CuO, is analyzed.

It is argued that it is a general feature of the LDA to underestimate the tendency towards an AF ground state in transition-metal oxide compounds.

From the LSD-RPA spin susceptibility calculations it is concluded that the Fermi surface nesting properties, although important for the susceptibility. arc by far not sufficient for an instability and that the interband transitions turn out to be of great significance. Finally, it is argued that the LDA-SIC band picture might give sufficiently localized Cu d bands for the interband and intraband transitions to fulfil the instability criterion.