Ab-Initio Study on Structural and Magnetic Properties of Fe-Doped MnCoGe
Ab-Initio Study on Structural and Magnetic Properties of Fe-Doped MnCoGe
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DOI：
10.2320/matertrans.mt-mn2019013
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发表时间：
2020-07
影响因子：
1.2
通讯作者：
K. Nagano;Yuri Okubo;Y. Mitsui;K. Koyama;S. Fujii
中科院分区：
文献类型：
--
作者：
K. Nagano;Yuri Okubo;Y. Mitsui;K. Koyama;S. Fujii
采用第一性原理计算研究了Fe取代对（Mn,Fe）CoGe和Mn(Co,Fe)Ge结构转变的影响。正交和六边形结构之间的活化能（势垒）由它们之间的几个虚拟结构的总能量估计。Fe取代降低了活化能，Co和Mn的运动与还原密切相关。此外，铁在Mn和Co两个位置的取代计算结果表明，铁原子随机占据Mn和Co两个位置。(doi: 10.2320 / matertrans.MT-MN2019013)
First-principles calculations were performed to investigate the effect of Fe substitution on the structural transformation of (Mn,Fe)CoGe and Mn(Co,Fe)Ge. The activation energy (barrier) between orthorhombic and hexagonal structures was estimated from the total energy of each of several virtual structures between them. Fe substitution reduces the activation energy, and movements of both of Co and Mn are closely related to the reduction. Moreover, the calculation result for the Fe substitution at the sites of both Mn and Co indicates that Fe atoms randomly occupy Mn and Co sites. [doi:10.2320/matertrans.MT-MN2019013]