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Ab initio Study of Co2ZrGe and Co2NbB Full Heusler Compounds
Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of full Heusler alloys Co2ZrGe and Co2NbB. These compounds are predicted to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000 B per formula unit, well consistent with the Slater-Pauling rule. Calculations show that both the alloys have an indirect band gaps, in the minority-spin channel of density of states (DOS), with values of 0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half-metallicity is found to be relatively robust against volume changes. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronic field.
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