在MnSb2Te4中的高度内在缺陷
Jie Xiong1, Yin-Hui Peng1, Jia-Yi Lin1
1Department of Physics, South China University of Technology, Guangzhou 510640, China.
Materials (Basel, Switzerland)
|August 12, 2023
概括
Sb2Te4表现出固有的不稳定性,原因是抗位缺陷,这些缺陷在丰富的环境中更受欢迎. 控制这些缺陷可以将磁合从反铁磁转移到铁磁状态.
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
- 固态化学 固态化学
背景情况:
- MnSb2Te4与新兴材料MnBi2Te4.4具有结构上的相似之处.
- 之前的理论研究表明,MnSb2Te4中的Mn抗位缺陷具有负的形成能量,这表明其不稳定.
- MnSb2Te4的实验合成与理论上的不稳定性预测相矛盾.
研究的目的:
- 研究MnSb2Te4.4的生长环境和内在缺陷.
- 确定Mn抗地缺陷的稳定性和分布.
- 了解Mn抗地缺陷对磁性特性的影响.
主要方法:
- 调查缺陷形成能量的第一原则计算.
- 热力学平衡计算以确定缺陷度.
- 分析缺陷分布和对磁性合器的影响.
主要成果:
- 在MnSb2Te4.4中,Mn抗位缺陷被确定为MnSb2Te4.4最稳定的内在缺陷.
- 富含Mn的生长环境有利于Mn抗地缺陷的形成.
- 在富含Mn的条件下,Mn抗地缺陷的热力学平衡度可以达到31%.
- Mn抗位缺陷促进一个均的分布.
- Mn抗位缺陷诱导了从抗铁磁对接到铁磁对接的过渡.
结论:
- 对于理解MnSb2Te4属性而言,Mn抗地缺陷至关重要.
- 生长条件显著影响缺陷度和磁性行为.
- 控制缺陷工程为调整MnSb2Te4.4的磁性提供了一条途径.
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