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Structural and Elastic Properties of the Magnetic Shape Memory Ni2MnGa1−xInx Alloy
Fumiya Kitanishi,Kohji Nakamura,Toru Akiyama,Tomonori Ito 한국물리학회 2013 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.63 No.3
The structural and the elastic properties of the magnetic shape memory Ni2MnGa1−xInx (x 0.25) alloy were investigated from first principles calculations within the generalized gradient approximationby using the full-potential linearized augmented plane-wave method and the Connolly-Williams cluster expansion method. The calculated lattice constant and bulk modulus have analmost linear dependence on the In composition x, where the former increases and the latter decreaseswhen x increases. In contrast, the calculated shear modulus, C0 = (C11 − C12)/2, of thedisordered state, which shows a nonlinear dependence on x, indicates that a deviation from thestoichiometric composition Ni2MnGa (x = 0) enhances the elastic tetragonal anisotropy.
Magnetism and Multiplets in Fe-phthalocyanine Molecules
Yukie Kitaoka,Kohji Nakamura,Toru Akiyama,Tomonori Ito,M. Weinert,A. J. Freeman 한국물리학회 2013 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.63 No.3
Magnetism and multiplets for Fe-phthalocyanine molecules were investigated based on the constraintdensity functional theory (DFT) by imposing a density matrix constraint on the d-orbitaloccupation numbers. We demonstrate that for a single FePc molecule, there are three stationarystates of multiplets, 3Eg, 3A2g, and 3B2g, and that the magnetic anisotropy (MA) strongly dependson the multiplet structures. The ground state of the 3A2g obtained from the constraint DFT totalenergy calculations has planar MA, with the spin moments pointing along the molecule’s planardirection. The columnar stacking structure for α-FePc, with the ground state of the 3Eg, showsplanar MA.
Role of Interfacial B Impurity in the Magnetocrystalline Anisotropy at MgO/Fe Interface
Koji Hotta,Kohji Nakamura,Toru Akiyama,Tomonori Ito 한국물리학회 2013 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.63 No.3
The structural stability and the magnetocrystalline anisotropy (MCA) at MgO/Fe(001) interfaceswith the incorporation of interfacial B atoms were investigated by using first-principles calculations. Total energy calculations predicted that the B atoms favored segregating to the interface. Thecalculated MCA energy for an ideal abrupt MgO/Fe interface (with no B atom) indicated that themagnetization strongly favored pointing along the perpendicular direction. However, when B atomswere incorporated at the MgO/Fe interfaces, the perpendicular MCA almost disappeared.