DFT investigation of electronic structures and magnetic properties of halides family MeHal₃ (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures

Highlights: • DFT calculations of electronic and magnetic properties of d-metal trihalides are made. • It is shown these chain structures have weak interactions between individual chains. • All trihalides structures are conductive but MoBr₃ is semiconductor. • d-metal atoms have magnetic moments in most of these structures. • Ferro- and antiferro- phases have same energies due to weak d-orbitals overlapping. - Abstract: Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal₃) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal₃ compounds were found to be conductive along chain axis except of MoBr₃ which is indirect gap semiconductor. It was shown that NbI₃ and MoBr₃ have large magnetic moments on metal atoms (1.17 and 1.81 µ_B, respectively) but other TMHal₃ materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.