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

[摘要] Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal(3)) (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 TMHal(3) 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 mu B, respectively) but other TMHal(3) 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.

[发布日期] 2017-10-15

[效力级别]  Proceedings Paper

[关键词] Transition metal trihalides;Magnetic properties;Thermoelectric conversion;Density functional theory