Browsing División de Nanociencias y Materiales by Subject "First principle calculations"

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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

Aguilera Granja, Juan Faustino; Aguilera del Toro, Rodrigo Humberto; Morán López, José Luis (IOP Publishing, 2019)

"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) ...