3d过渡金属双半惠斯勒合金磁性计算
Magnetic calculations of 3d transition metal double half-Heusler alloys
梁敏 1向悦1
作者信息
- 1. 华东师范大学物理与电子科学学院,纳光电集成与先进装备教育部工程研究中心,上海 200241
- 折叠
摘要
运用基于密度泛函理论的第一性原理电子结构计算对23种AA'Mn₂Sb₂(A,A'=Co、Cr、Fe、Ni、Sc、Ti、V、Cu、Zn)双半惠斯勒合金进行了研究.计算结果表明,有10种化合物具有半金属特性.进一步分析合金的形成能和声子谱,发现共有6种双半惠斯勒合金在热力学和动力学上都表现出稳定性.平均场理论分析表明,这23种合金的磁相变温度普遍高于室温.
Abstract
This study employs first-principles electronic structure calculations based on density functional theory to investigate 23 AA'Mn2Sb2(A,A'=Co,Cr,Fe,Ni,Sc,Ti,V,Cu,Zn)double half-Heusler alloys.The results show that 10 of the alloy compounds exhibit half-metallic properties.Furthermore,studies of formation energy and phonon spectra show that 6 alloys exhibit robust thermodynamic and kinetic stability.In addition,mean-field theory has been used to calculate the magnetic phase transition temperatures for these 23 alloys,which are generally higher than room temperature.
关键词
半惠斯勒合金/半金属/第一性原理计算/电子结构/居里温度Key words
half-Heusler/half metal/first-principles calculations/electronic structure/curie temperature引用本文复制引用
出版年
2024
NETL
NSTL
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