Search for new SrFeOx phases

Work package:
Iron oxides are composed of abundant and non-toxic elements. In addition, they possess versatile and tunable properties [1] which make them highly promising for the development of future applications in many technological fields ranging from catalysis to electronics and spintronics. During this internship, we will use ab initio calculations, based on the density functional theory (DFT), combined with predictive algorithms [2] designed for the search of new materials. We will study the phase space of possible crystallographic structures for SrFeOx (2 < x < 3) compounds. The main goal of this study will be to identify the most stable crystallographic phases for different oxygen content. If different phases display close formation enthalpy, we will try to identify which experimental parameters (pressure, temperature, electric field…) could be tuned to induce a structural transition between these phases. Finally, we will calculate some of their physical properties (band gap, magnetic moments, electric polarization) to understand which induced changes could be expected from such structural-phase transitions.