原子与分子物理学报2013，Vol.30Issue(1)：137-142,6.DOI:10.3969/j.issn.1000-0364.2013.01.020
新型Heusler合金RuMn2Sn的磁性形状记忆的第一性原理研究
Frist-principles study of magnetic shape memory effect of new Heusler alloy RuMn2Sn
摘要
Abstract
The crystal structure, electronic structure, magnetism and tetragonal distortions of new Heu-sler alloy RuMn2 Sn are calculated by the first-principles method based on the density functional theory. The calculated results show that: 1) in austenite, Mn atoms are the main contribuors to the magnetism in RuMn2Sn, and RuMn2 Sn alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom; 2) in the process of transforrm from XA-type cubic to a tetrgo-nal, RuMn2 Sn alloys exhibit a stable martensitic phase at c/a≈1. 23 and show the anti-ferromagnetic properties; 3)in austenite and martensite, the weak direct d-d exchange interaction between Mn(A) atom and Mn(B) atom is the main reason to maintain ferrimagnetic and antiferromagnetic coupling effect between Mn(A) atom and Mn(B) atom. Based on the results of calculation above, we can predict the well magnetic shape memory effect in RuMn2Sn.关键词
RuMn2Sn/电子结构/磁性/马氏体相变Key words
RuMn2Sn/ electronic structure/ magnetism/ martensite/ phase/ transformation分类
数理科学引用本文复制引用
杨丽娟,张加宏,顾芳,刘清倦,张兆慧,崔磊..新型Heusler合金RuMn2Sn的磁性形状记忆的第一性原理研究[J].原子与分子物理学报,2013,30(1):137-142,6.基金项目
国家自然科学基金(41075026) （41075026）
江苏省自然科学基金(BK2012460 （）
12KJB140011) （）
宿迁市指导性科技计划项目(Z2010016) （Z2010016）
宿迁学院科研基金 （）
