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Several studies of the decohesion properties of various oxide/metal systems have been performed recently by ab initio calculations. However, the use of different computational methods, which involve diverse approximations, energy functionals, or[...]texto impreso
Gallego, S. ; Beltrán Finez, Juan Ignacio ; Cerdá, J. ; Muñoz, M.C. | IOP publishing ltd | 2005-11-02The occurence of spin-polarization at ZrO_(2), Al_(2)O_(3) and MgO surfaces is proved by means of abinitio calculations within the density functional theory. Large spin moments, as high as 1.56 µB, develop at O-ended polar terminations, transfor[...]
