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Jing Bai, Nan Xu, Jean-Marc Raulot, Claude Esling, Xiang Zhao and Liang Zuo First-principles investigation of magnetic property and defect formation energy in Ni-Mn-Ga ferromagnetic shape memory alloy International Journal of Quantum Chemistry 113

Version of Record online: 22 MAY 2012 | DOI: 10.1002/qua.24158

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First-principle calculations can be used to investigate micro-magnetic properties of materials. Isosurface plots indicate that when extra Mn occupies one Ni site in Ni2MnGa ferromagnetic shape memory alloy, most of the free electrons gather around the extra Mn; whereas the charges in perfect Ni2MnGa are regularly distributed between two neighboring Ni atoms functioning as bridge.

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