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A first principles systematic study of the structural, electronic, and magnetic properties of Heusler X2MnZ with X = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Pt, Au and Z = Al, Si, Ga, Ge, In and Sn

dc.contributor.authorAguilera Granja, Juan Faustino
dc.contributor.authorAguilera del Toro, Rodrigo Humberto
dc.contributor.authorMorán López, José Luis
dc.date.accessioned2021-02-06T00:48:25Z
dc.date.available2021-02-06T00:48:25Z
dc.date.issued2019
dc.identifier.citationF Aguilera-Granja et al 2019 Mater. Res. Express 6 106118
dc.identifier.urihttp://hdl.handle.net/11627/5537
dc.description.abstract"An exhaustive study of the structural stability, electronic, and magnetic properties of the ternary X2MnZ Heusler alloys, in cubic and tetragonal lattice cells, is presented. We performed density-functional-theory (DFT) calculations, as implemented in the SIESTA code, for X = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Pt, and Au, and Z = Al, Si, Ga, Ge, In, 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 Fe2MnSi, Co2MnSi, and Co2MnGe. 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 Fe2MnIn (7.86 ?B) and the smallest to Ru2MnIn (2.15 ?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."
dc.publisherIOP Publishing
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectFirst principle calculations
dc.subjectElectronic and magnetic properties
dc.subjectHeusler alloys
dc.subject.classificationFÍSICA
dc.titleA first principles systematic study of the structural, electronic, and magnetic properties of Heusler X2MnZ with X = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Pt, Au and Z = Al, Si, Ga, Ge, In and Sn
dc.typearticle
dc.identifier.doihttps://doi.org/10.1088/2053-1591/ab243c
dc.rights.accessAcceso Abierto


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Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 Internacional