Role of nitrogen vacancies in cerium doped aluminum nitride
Role of nitrogen vacancies in cerium doped aluminum nitride
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DOI：
10.1016/j.jmmm.2016.03.065
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发表时间：
2016-08
影响因子：
2.7
通讯作者：
A. Majid;Farzana Asghar;U. A. Rana;S. Khan;M. Yoshiya;F. Hussain;Iftikhar Ahmad
中科院分区：
文献类型：
--
作者：
A. Majid;Farzana Asghar;U. A. Rana;S. Khan;M. Yoshiya;F. Hussain;Iftikhar Ahmad
本文用密度泛函理论系统地研究了掺Ce纤锌矿AlN中氮空位的结构、电学和磁学性质。这项工作证明了掺杂后材料性能的改变，从而解决了掺杂剂浓度和掺杂剂间距问题。阴离子空位的存在揭示了自旋极化和结构中磁性的引入。掺杂在材料中产生了磁性，在大多数情况下是铁磁性的，除了掺杂相隔最大距离为5.873奥时的情况。总能量和交换能的计算值表明，含CeL-VN型络合物的构型更有利，表现出铁磁有序性。
In this report, a systematic density functional theory based investigation to explain the character of nitrogen vacancies in structural, electronic and magnetic properties of Ce doped wurtzite AlN is presented. The work demonstrates the modification in the properties of the material upon doping thereby addressing dopant concentration and inter-dopant distance. The presence of anionic vacancy reveals spin polarization and introduction of magnetic character in the structure. The doping produced the magnetic character in the material which was of ferromagnetic nature in most cases except the situation when dopants separated by largest distance of 5.873 Å. The calculated values of total energy and exchange energy suggested the configuration including CeAl–VNcomplex is more favorable and exhibits ferromagnetic ordering.