Half-Metallic Ferromagnetism in CdI2-type MX2 (M = V, Nb; X = Cl, Br, I) Compounds: An Ab-initio Investigation

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Half-Metallic Ferromagnetism in CdI2-type MX2 (M = V, Nb; X = Cl, Br, I) Compounds: An Ab-initio Investigation

June 28, 2021 Engineering 0

The tight-binding linear muffin-tin orbital with the atomic sphere approximation (TB-LMTO-ASA) method was used to investigate the possibility of half-metallic ferromagnetism in CdI2-type MX2 (M =V, Nb; X = Cl, Br, I) compounds. The spin-polarization calculations show that VX2 (X = Cl, Br, I)compounds exhibit half-metallic ferromagnetism with a magnetic moment of 3.0 µB per formula unit as expected at their equilibrium volume. Their half-metallic behavior persists within a small range of volume compression. However, the NbX2 (X = Cl, Br, I) compounds show non-magnetic behavior at their equilibrium volume, whereas these compounds become ferromagnets under large volume expansion. In addition to this, NbX2 (X = Cl, Br, I) compounds exhibit half-metallic property too. The variation of lattice constant with the magnetic moment for VX2 (X = Cl, Br, I) compounds is also analyzed. Magnetism is primarily caused by cation d-like states. Ground-state properties such as equilibrium lattice parameters, bulk modulus, heat of formation, magnetic moments, spin-flip-gap, and minority spin-band-gap are calculated and compared to known values. These materials have the potential to be useful in spintronic devices and other applications.

Author(s) Details

Dr. G. Jaiganesh
Department of Physics, Anna University, Chennai – 600 025, India and Materials Science Group, IGCAR, Kalpakkam, India.

G. Kalpana
Department of Physics, Anna University, Chennai – 600 025, India.

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