2005/09/22 by S. Gallego, S. Gallégo, Juan I. Beltrán +5 · 64 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Electron #Electronic and Structural Properties of Oxides #Ferromagnetism #Half-metal #Ion #Ionic bonding #Magnetic and transport properties of perovskites and related materials #Magnetic field #Magnetic moment #Magnetism #Magnetization #Materials science #Metal #Physics #Spin polarization #Spintronics #Valence (chemistry) #ZnO doping and properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0953-8984/17/43/l04
published in Journal of Physics Condensed Matter 17(43), L451-L457 (IOP Publishing)
arxiv created 2005/09/22 · openalex publication_date 2005/10/14 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The occurrence of spin polarization at ZrO 2 , Al 2 O 3 and MgO surfaces is proved by means of ab initio calculations within the density functional theory. Large spin moments, as high as 1.56 μ B , develop at O-ended polar terminations, transforming the non-magnetic insulator into a half-metal. The magnetic moments mainly reside in the surface oxygen atoms and their origin is related to the existence of 2p holes of well defined spin polarization at the valence band of the ionic oxide. The direct relation between magnetization and local loss of donor charge makes it possible to extend the magnetization mechanism beyond surface properties.