Strain-induced orbital polarization and multiple phase transitions in Ba2MnWO6 from first principles

Abstract

Electronic structures of double perovskite Ba2MnWO6 with epitaxial strain are explored by using methods based on density functional theory. An in-plane compressive strain is found not only resulting in a semiconductor-metal transition (SMT), but also altering the magnetic structures, from different kinds of antiferromagnetic to ferromagnetic orders. Orbital polarization and different orbital occupancies of Mn d(z(2)) and d(x(2)-y(2)) states, induced by the epitaxial strain, are employed to understand the SMT. The rich magnetic phase transitions are rationalized by a magnetic stabilization mechanism. Our results show that many technological applications may be carried out in the material with the control of epitaxial strain.