Theoretical investigations of electronic structure and magnetism in Zr2CoSn full-Heusler compound
arXiv:1411.7154 · doi:10.1016/j.jmmm.2015.04.007
Abstract
The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. The ferromagnetic ordered Hg2CuTi-type crystal structure is energetically favorable and the optimized lattice parameter is 6.76 A. The total magnetic moment calculated is 3 uB/f.u. and follows a typical Slater-Pauling dependence. The half metallicity disappears if the unit cell volume is contracted by 5 %.
arXiv commentPreprint submitted to Elsevier
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