2023/07/03 by Shrestha Dutta, Sachin Varma U, Dutta, Shrestha +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2307.00693
openalex publication_date 2023/07/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present the electronic and magnetic structure calculations of VCl3, VBr3, CrCl3 and CrBr3. The results are obtained by density functional theory with plane wave basis sets. The trihalides generally optimize either in trigonal or monoclinic structures. We have focused on the effect of symmetry on the electronic and magnetic properties of the systems. We have found that magnetic moments change considerably depending on the symmetry. Both CrX3 have shown a bandgap around 2eV while the V-based systems have shown half-metallic properties.