New metastable phases in a trititanium pentoxide compound

Abstract

New metastable triclinic phases in the trititanium pentoxide Ti3O5 compound were obtained using an evolutionary algorithm and density functional theory. Structural, electronic and magnetic properties were studied. The most stable triclinic structure was identified as P1 with a space group number of 1. The magnetic structure of this phase looks like zigzag lines of ferromagnetic Ti ions in a y-direction antiferromagnetic background. Additionally, an orthorhombic Amm2 structure and a monoclinic Cm metastable phase were found. To our best knowledge these phases have not been reported in literature. Additionally, an orthorhombic–monoclinic structural transition was observed, where a Jahn–Teller like effect was proposed as an explanation of this transition.