Magnetic Properties of Off-Stoichiometric Ni-X-In (X=Mn, Fe and Co) Magnetic Shape Memory Alloys by First-Principles Calculations

Jing Bai; Jean M. Raulot; Yu Dong Zhang; Claude Esling; Xiang Zhao; Liang Zuo

doi:10.4028/www.scientific.net/MSF.783-786.2419

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HomeMaterials Science ForumMaterials Science Forum Vols. 783-786Magnetic Properties of Off-Stoichiometric Ni-X-In...

Magnetic Properties of Off-Stoichiometric Ni-X-In (X=Mn, Fe and Co) Magnetic Shape Memory Alloys by First-Principles Calculations

Abstract:

The magnetic properties of the off-stoichiometric Ni₂XIn (X=Mn, Fe, Co) are systematically investigated by means of the first–principles calculations within the framework of the density functional theory (DFT) using the Vienna ab initio software package (VASP). The magnitude of the variation in the Ni moments is much larger than that of Mn in the defective Ni₂XIn. The value of the Ni magnetic moment sensitively depends on the distance between Ni and X.

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Materials Science Forum (Volumes 783-786)

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2419-2422

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https://doi.org/10.4028/www.scientific.net/MSF.783-786.2419

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Online since:

May 2014

Authors:

Jing Bai*, Jean M. Raulot, Yu Dong Zhang, Claude Esling, Xiang Zhao, Liang Zuo

Keywords:

Atomic Magnetic Properties, Defect Formation Energy, DFT Calculations, Ferromagnetic Shape Memory Alloys (FSMAs), Site Occupation

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