First-principles consistent description of monoxides FeO, CoO and NiO

✍ Scribed by R.J. Radwanski; Z. Ropka

• Publisher: Elsevier Science
• Year: 2008
• Tongue: English
• Weight: 151 KB
• Volume: 403
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2007.10.159

✦ Synopsis

We provide a first-principles consistent description of monoxides FeO, CoO and NiO, which reconciles their insulating ground state and strong magnetism. We work in the strongly correlated crystal-field approach for 3d electrons with forbidden charge fluctuations. From first-principles calculations we have evaluated the dominant octupolar term A 0 4 ¼ þ265 K a 4 B (FeO), which defines the real potential in the atomic scale. We have reproduced values for the magnetic moment and its direction in the distorted NaCl structure. For all these antiferromagnetic monoxides we have found a substantial orbital magnetic moment of 0.5-1:0m B .