Evolution of electronic and magnetic properties in four polytypes of BaRuO3: a first-principles study

Using density functional theory, we explore the evolution of the electronic and magnetic properties of BaRuO3 in four different phases, 9R, 4H, 6H and 3C, obtained by synthesizing under different pressure conditions. The four different phases differ in the differential proportion of hexagonal versus cubic close stacking of the BaO3 layers, leading to important changes in the structure. By computing the electronic and magnetic properties of the four different phases, and the optical properties of 4H and 9R phases, we find that density functional based calculations are to a large extent able to explain the change in properties of the four different polytypes.