Magnetism from States in Alkaline Earth Monoxides: Trends with Varying N Impurity Concentration
arXiv:0808.0924 · doi:10.1103/PhysRevB.78.134427
Abstract
-based magnetic moments and magnetic coupling are studied with density functional based methods for substitutional N in the alkaline earth monoxide series MgO, CaO, SrO, BaO. The hole is rather strongly localized near the N ion, being somewhat more so when strong on-site interactions are included in the calculations. Strong magnetic coupling is obtained in the itinerant electron limit but decreases strongly in the localized limit in which the Coulomb repulsion within the N shell (U) is much greater than the N impurity bandwidth (W). We find that this limit is appropriate for realistic N concentrations. Ordering on a simple cubic sublattice may maximize the magnetic coupling due to its high directionality.
arXiv comment6 pages, 4 figures, 3 tables
References in corpus (4)
Cited by in corpus (12)
- Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
- Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs
- Electron doping and magnetic moment formation in N- and C-doped MgO
- Polaronic distortion and vacancy-induced magnetism in MgO
- Possible d0 ferromagnetism in MgO doped with nitrogen
- Ferromagnetic spin coupling of 2p-impurities in band insulators stabilized by intersite Coulomb interaction: Nitrogen-doped MgO
- Ferromagnetism in Nitrogen-doped MgO
- MgN: a new promising material for spintronic applications
- Orbital order, stacking defects and spin-fluctuations in the -electron molecular solid RbO
- Ab initio typical medium theory of substitutional disorder
- Catalytic Growth of N-doped MgO on Mo(001)
- Is N-doped SrO magnetic? A first-principles view