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- W2945181180 abstract "An exhaustive study of the structural stability, electronic, and magnetic properties of thea#13; ternary X$_2$MnZ Heusler alloys, in cubic anda#13; tetragonal lattice cells, is presented. We performed density-functional-theorya#13; (DFT) calculations, as implemented in the SIESTA code, for X=Fe, Co,a#13; Ni, Cu, Ru, Rh, Pd, Ag, Pt, and Au, and Z=Al, Si, Ga, Ge, In,a#13; and Sn. To optimize the crystal structure and the lattice constants a local relaxation by means of the conjugate algorithm is used. The spin polarized local electronic density of states for the different chemical components in the various alloys are calculated and some particular examples are discussed. From those results we observe that the alloys that show half-metallic behaviour are Fe$_2$MnSi, Co$_2$MnSi, and Co$_2$MnGe. A general feature is that Mn donates of the order of one electron to the other components. We calculated the magnetic moment per unit cell and the individual contributions coming from all the components, and observe the change as a function of X and Z. The largest moment per unit cell corresponds to Fe$_2$MnIn (7.86 $mu_B$) and the smallest to Ru$_2$MnIn (2.15 $mu_B$). We compared our results with the existing experimental data for the lattice constants and the magnetic moments per unit cell and found a fair agreement." @default.
- W2945181180 created "2019-05-29" @default.
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- W2945181180 date "2019-09-11" @default.
- W2945181180 modified "2023-10-18" @default.
- W2945181180 title "A first principles systematic study of the structural, electronic, and magnetic properties of Heusler X<sub>2</sub>MnZ with X = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Pt, Au and Z = Al, Si, Ga, Ge, In and Sn" @default.
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- W2945181180 doi "https://doi.org/10.1088/2053-1591/ab243c" @default.
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