2011/05/13 by Guntram Fischer, Nadiezhda Sánchez, Nadiezhda Sanchez +21
Physics and Astronomy · #Advanced Condensed Matter Physics #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other) #Physics of Superconductivity and Magnetism #Theoretical and Computational Physics #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.48550/arxiv.1105.2777
4 pages, 3 figures. A pdf containing supplementary information is provided
arxiv created 2011/05/13 · openalex publication_date 2011/05/13 · arxiv updated 2011/05/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We prove a spontaneous magnetization of the oxygen-terminated ZnO (0001) surface by utilizing a multi-code, SIESTA and KKR, first-principles approach, involving both LSDA+U and selfinteraction corrections (SIC) to treat electron correlation effects. Critical temperatures are estimated from Monte Carlo simulations, showing that at and above 300 K the surface is thermodynamically stable and ferromagnetic. The observed half-metallicity and long-range magnetic order originate from the presence of p-holes in the valence band of the oxide. The mechanism is universal in ionic oxides and points to a new route for the design of ferromagnetic low dimensional systems.