王满富;何明;崔岩;陶华龙;张志华;

• 1:大连交通大学材料科学与工程学院
• 2:大连民族大学物理与材料工程学院

摘要(Abstract)：

通过采用第一性原理计算，研究Ti不同掺杂位置对LiZnAs电子结构和磁学性能的影响.在Ti原子附近，随机位置添加Li间隙原子，进而为掺杂体系引入电子载流子，研究电子载流子对掺杂体系磁稳定性的影响.结果表明：Li(ZnTi)As体系的磁性起源于p-d杂化作用，p-d杂化导致Ti-3d电子自旋极化.掺杂组态的磁矩主要由Ti原子提供，其中最近邻掺杂组态Ti提供的原子磁矩最大为1.90μ_B. Li(ZnTi)As体系的基态为铁磁稳定，Ti离子间通过双交换作用发生铁磁耦合.Li间隙原子属于n型掺杂，为掺杂体系提供电子载流子.巡游的载流子有助于磁性离子之间的电子交换，体系的铁磁稳定性增强.

关键词(KeyWords)： 第一性原理计算;电子结构;磁学性能;LiZnAs;电子载流子

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金资助项目(51872034,52072058,51722205);; 辽宁省科学技术研究计划资助项目(2020JH2/10100012);; 辽宁省兴辽计划资助项目(XLYC1807173);; 国家民族事务委员会新能源与稀土资源利用重点实验室课题资助项目(NERE201905);; 大连市技术创新基金资助项目(2020JJ26GX043)

作者(Authors): 王满富;何明;崔岩;陶华龙;张志华;

DOI: 10.13291/j.cnki.djdxac.2022.01.013

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