title: Computational materials design of defect-induced ferrimagnetic MnO.
abstract: We present a computational materials design for defect-induced ferrimagnetic MnO. The magnetic properties of MnO containing Mn vacancies were investigated using first-principle calculations. For these electronic structure calculations, we employed a pseudo-self-interaction-corrected local density approximation (PSIC-LDA). We used the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) to create a random distribution of atoms at the assigned sites. Having described the magnetic properties with a classic Heisenberg model, we calculated the effective exchange coupling constants by applying the magnetic force theorem to two magnetic sites embedded in the CPA medium. We estimated the Curie temperatures from the calculated exchange interactions. This study found that the Mn vacancies induced ferrimagnetic ground states in MnO, and that the Curie temperature could reach room temperature at Mn vacancy concentrations above 20%. These findings suggest a new route for designing ferrimagnetic materials from anti-ferromagnetic host materials.
authors.affiliation: Graduate School of Engineering Science, Osaka University, Toyonaka, 560-8531, Japan.
authors.forename: Masayoshi
authors.initials: M
authors.lastname: Seike
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Fukushima
authors.forename: Kazunori
authors.initials: K
authors.lastname: Sato
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Katayama-Yoshida
mesh_terms: D003198:Computer Simulation; D060526:Magnetic Fields; D059346:Magnets; D017895:Manganese Compounds / Q000737:chemistry*; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry*
chemical_list: D017895:Manganese Compounds; D010087:Oxides; C027424:manganese oxide