Abstract

Nowadays, the family of transition metal trihalides(MX3), where M denotes a transition metal cation and X stands for halogen anion (X= Cl, Br and I) has transpired to be an engrossing area of research due their applications in context of spintronics. MX3 is well known magnetic semiconductor as well as layered material. The crystals are attached by weak interlayer van der Waals interaction and can be exfoliated into bilayer or monolayer structure. Though these materials have been revealed for more than 50 years, a lot of information are yet to be experimentally explored. Here in this study, we have investigated on metal trichlorides and tribromides of V, Cr for both the possible space groups R3¯ and C2/m, through Density Functional Theory (DFT). From the calculated DOS plot, we have showed trichlorides and tribromides of V and Cr appear to be semi-metallic and insulators respectively. Through this study we have also arrived at the conclusion that VCl3 and VBr3 appear to be favorable in designing better spintronic devices …

Shrestha Dutta

Research Scholar

My research interest covers the study of 2D energy materials like halides and carbides.

Rudra Banerjee

Assistant Professor, Computational Condensed Matter

My research interests include Computational Physics, disordered materials and thermodynamics.