Abstract: 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.