Stractural, Electronic and Magnetic Properties of Be1-xVxS at (x = 0, 0.25, 0.50, 0.75 and 1): A DFT Study

Abstract

This work examines the structural, electronic, and magnetic characteristics alloys (x = 0, 0.25, 0.50, 0.75, and 1) by first-principles density functional theory. It is found out that a replacement of beryllium by vanadium makes an important difference in the behavior of the alloy. The lattice constant increases with the vanadium concentration structure-wise, and the bulk modulus decreases, suggesting a lesser binding strength. On the electronic level, pure BeS is recognized to be an indirect band gap semiconductor, but on the other hand, half-metallicity is produced by low-level doping (x = 0.25) with vanadium, one of the spin channels is metallic and the other is semiconducting. At larger vanadium contents, the alloys become spin alloys in both directions. Calculations indicate that ferromagnetism is primarily of 3d vanadium states with smaller values of beryllium, sulfur and interstitial regions. The overall magnetic moment doping increases gradually, and it reaches its highest value at doping x = 0.75 when the electron delocalization process destroys the corresponding magnetic moment in pure VS. These findings indicate that the lightly doped BeS alloys, and in particular Be0.75V0.25S, are half-metallic with strong ferromagnetism and as such, are good spintronic material candidates. The results give us a holistic view of composition, and they give guiding information on future experiments.

 https://doi.org/10.5281/zenodo.17120098