Electronic structure and magnetism of Mn{sub 12}O{sub 12} clusters
- Complex Systems Theory Branch-6692, Naval Research Laboratory, Washington, D.C. 20375-5000 (United States)
- Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000 (United States)
To address the ferrimagnetic state of the Mn{sub 12} acetate matrix [Mn{sub 12}O{sub 12}(CH{sub 3}COO){sub 16}(H{sub 2}O){sub 4}] we have performed all-electron gradient-corrected density-functional calculations on (MnO){sub n} with n=1, 2, 4, and 12. In contrast to bulk MnO which is antiferromagnetic, the small (MnO){sub n} (n=1, 2, and 4) clusters are ferromagnetic with Mn moments of 5.0{mu}{sub B} but the ground state of Mn{sub 12}O{sub 12} is ferrimagnetic with a total magnetic moment of 20.0{mu}{sub B} as observed experimentally. The inner Mn sites in Mn{sub 12}O{sub 12} are found to have localized moments of 4.1{mu}{sub B} which are antiferromagnetically coupled to two types of outer Mn with moments of 4.2{mu}{sub B}. The cluster is shown to be marked by ionic as well as covalent bonds between Mn d and O p electrons and a strong intracluster magnetic coupling. {copyright} {ital 1999} {ital The American Physical Society}
- OSTI ID:
- 289173
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 59, Issue 2; Other Information: PBD: Jan 1999
- Country of Publication:
- United States
- Language:
- English
Similar Records
High-pressure synthesis and characterization of BiCu{sub 3}(Mn{sub 4−x}Fe{sub x})O{sub 12} (x=0, 1.0, 2.0) complex perovskites
Investigations of the magnetic properties and structures of the pillared perovskites, La{sub 5}Re{sub 3}MO{sub 16} (M=Co, Ni)