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Masayoshi Seike,Tetsuya Fukushima,Kazunori Sato,Hiroshi Katayama-Yoshida 한국물리학회 2013 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.62 No.12
We present a materials design of MgO-based d0 ferromagnets with a high blocking temperature(TB) based on multiscale simulations. The chemical pair interactions between the N atoms inMg(O,N) and the Mg vacancies (VMg) in (Mg,VMg)O were calculated using a generalized gradientapproximation, and Monte Carlo simulations of the crystal growth were performed to predictthe configurations of the dopant distribution. Our simulations showed that self-organized nanostructurescould be formed both in Mg(O,N) and (Mg,VMg)O, which suggests that a high TB canbe obtained in these d0 ferromagnets due to the superparamagnetic blocking phenomenon. Furthermore,depending on the crystal growth conditions, it was shown that various self-organizednanostructures, such as three-dimensional nanoclusters and one-dimensional nanowires, could appear.