Weak d magnetism in C and N doped ZnO

作者：Anh Tuấn Thanh Phạm, M. Hussein N. Assadi, Y. B. Zhang, Aibing Yu, S. Li · 发表于：Journal of Applied Physics · 年份：2011 · DOI：10.1063/1.3669491 · 被引用次数：25 · 研究领域：ZnO doping and properties、Magnetic and transport properties of perovskites and related materials、Electronic and Structural Properties of Oxides

We present an ab initio study of carbon and nitrogen substituting oxygen in zinc oxide structure. Detailed spin-polarized total-energy calculations of the various defect and dopant at different charge states and geometries indicate a non-zero spin magnetic moment only found from the CO-2 while NO shows no sign of localized magnetic moment. It is also revealed that CO has a tendency towards forming C2 complexes inside the ZnO structure with very weak antiferromagnetic spin arrangement. Furthermore, it was found that oxygen vacancy and hydrogen interstitial could not induce ferromagnetism in C doped ZnO.