Aug 1, 2020
Ab-initio study on structural and magnetic properties of fe-doped MnCoGe
Materials Transactions
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- Volume
- 61
- Number
- 8
- First page
- 1434
- Last page
- 1437
- Language
- Publishing type
- Research paper (scientific journal)
- DOI
- 10.2320/matertrans.MT-MN2019013
© 2020 The Japan Institute of Metals and Materials. 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.
- Link information
- ID information
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- DOI : 10.2320/matertrans.MT-MN2019013
- ISSN : 1345-9678
- SCOPUS ID : 85091414371