Controlling electronic properties in oxyfluorides

Half-metallic materials have the unique electronic property of being conducting in one electron spin direction whilst insulating in the other. They have the potential to vastly improve data processing and storage technology however current half-metallic materials do not meet the standards required. Through computational studies we have identified a new approach for controlling half-metallicity through pressure and chemical composition. The niobium oxyfluoride system is predicted to switch from metallic to half-metallic under applied pressure. The electronic properties can also be controlled by changing the ratio of oxygen and fluorine.

Image showing how both pressure and fluoride doping cause half-metallic behaviour in niobium oxyfluorides

E. K. Dempsey and J. Cumby, Metallic to half-metallic transition driven by pressure and anion composition in niobium oxyfluoride, Journal of Materials Chemistry C, 11, 2023, 1791-1797.