高温铁磁半导体单层H-MnN2的计算发现
Hua Chen1, Ling Yan1, Xu-Li Wang1
1Key Laboratory of Magnetic Molecules and Magnetic Information Materials Ministry of Education, School of Chemical and Material Science, Shanxi Normal University, Taiyuan 030000, Shanxi, China.
ACS omega
|January 15, 2024
概括
我们预测H-MnN2单层是一个稳定的2D铁磁半导体 (FMS),具有高基里温度. 应变和兴奋剂可以增强其用于自旋电子应用的特性.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 量子化学 是一个量子化学.
背景情况:
- 二维 (2D) 高温铁磁半导体 (FMS) 材料对于旋电学至关重要.
- 具有出色性能的新2D FMS材料非常受欢迎.
研究的目的:
- 为了预测一个新的稳定的内在2D FMS材料.
- 研究H-MnN2单层的磁性和电子性质.
- 探索调整2D FMS材料属性的方法.
主要方法:
- 使用第一原则计算来预测材料的稳定性和性能.
- 第二阶扰动理论被用来分析磁性异构性.
- 研究了双轴应变和载体兴奋剂的影响.
主要成果:
- H-MnN2单层表现出一种稳定的内在铁磁半导体性质.
- 它具有0.79 eV的间接带间隙和380 K的库里温度 (T).
- 计算出了显著的平面内磁性异构能量 (IMAE),旋转轨道合有很大贡献.
结论:
- H-MnN2单层是2D FMS应用的一个有希望的候选.
- 双轴应变和载体兴奋剂可以有效调整其磁性和电子性质.
- 通过兴奋剂和应变工程,可以实现半导体到半金属的过渡和增加T.
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