Peer-Reviewed Publication
J Mol Graph Model2025;140109101.November 1, 2025Journal Article
Manipulating high Curie temperature of Sm/Ag doped ZnO monolayers by first-principles GGA+U study.
Hao Yuan1, Yanfang Zhao2, Yuanbin Xiao3, Bing Yang4, Wei Ding5, Jian Lv1
1School of Mechanical Engineering, Jiangsu University of Technology, Changzhou, 213001, China.
2School of Mechanical Engineering, Jiangsu University of Technology, Changzhou, 213001, China; Key Laboratory of Materials Surface Science and Technology of Jiangsu Province Higher Education Institutes (Changzhou University), Changzhou, 213164, China. Electronic address: zhaoyanfang@jsut.edu.cn.
3School of Mechanical Engineering, Jiangsu University of Technology, Changzhou, 213001, China; Key Laboratory of Materials Surface Science and Technology of Jiangsu Province Higher Education Institutes (Changzhou University), Changzhou, 213164, China.
4Key Laboratory of Materials Surface Science and Technology of Jiangsu Province Higher Education Institutes (Changzhou University), Changzhou, 213164, China; Centre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo, 255000, China.
5School of Electrical Engineering and Automation, Suzhou University of Technology, Changshu, 215500, China.
Abstract
This work studies the electronic structure, and magnetic properties of Sm/Ag doped ZnO monolayer by first-principles GGA + U calculations. The results show Sm-doped ZnO monolayer exhibits stable room temperature ferromagnetism with a high magnetic moment of 5.91 μB per unit. The total magnetic moment of the system is mainly contributed by Sm-4f, and the high Curie temperature results from the stro…
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