期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 19, 页码 13117-13122出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp05739b
关键词
-
资金
- National Natural Science Foundation of China [11464044]
- Fundamental Research Funds for the Central Universities of China [CQDXWL-2012-023, CDJXS 12300002]
- Startup-Project for the Introducing Doctor of Inner Mongolia University [21200-5145135]
- scientific research project of universities in the Inner Mongolia Autonomous Region [NJZY006]
Because of the strong d-d interactions, the doped transition metal (TM) atoms in the semiconducting host matrix tend to cluster and form a random distribution or a chemical phase separation. Hence it is a long-standing dream to achieve the desired diluted magnetic semiconductor (DMS) with regularly and separately distributed TM impurities and room-temperature ferromagnetism. Here we, for the first time, demonstrate via accurate ab initio calculations that the cage-like building block Zn12S12 of the novel cluster-assembled sodalite phase of ZnS can provide an appropriate potential well to trap a foreign Mn atom, realizing regular distribution of the doped magnetic atoms. Interestingly, the endohedrally doped Mn@SOD-ZnS displays a ferromagnetic (FM) ground state with the encapsulated Mn atoms preserving their highly atom-like magnetic moment. Furthermore, such a framework is predicted to possess roomtemperature half-metallicity. A detailed analysis of the electronic structure shows that the FM half-metallicity originates from the competition between the FM double exchange interaction and the anti-ferromagnetic (AFM) super-exchange interaction. The present study highlights a new avenue to achieve the needed DMS with regular distribution of the magnetic impurities.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据