Abstract
The electronic structure and magnetism of CrSb compounds have been studied by a periodic quantum-mechanical calculation based on density functional theory. The results show that a ferrimagnetic ordered phase of CrSb in the Zinc-blende structure (ZB) is stable with half metallic properties, whereas the antiferromagnetic phase of CrSb in the NiAs -type crystal structure is energetically favored with no-gap band. The lattice constants have significant influence on the magnetism of CrSb . The band gap and the magnetic moment of Cr atom increase with increasing lattice constant in ZB CrSb . The effects on magnetic moment in the NiAs -type crystal structure are more sensitive substantially to the change of lattice constant a as compared with that of the lattice constant c. It is found that apart from ionic or metallic bonds there are covalent bonds between Cr d and Sb p orbitals in ZB CrSb , while bonding between Cr and Sb atoms is mainly ionic or metallic in CrSb of NiAs structure.
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