title: 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.
authors.affiliation: State Key Laboratory of Surface Physics and Key Laboratory for Computational Physical Sciences (MOE) and Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: Weiwei
authors.initials: W
authors.lastname: Ju
authors.forename: Bao
authors.initials: B
authors.lastname: Zhao
authors.forename: Zhongqin
authors.initials: Z
authors.lastname: Yang