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Title: Strain-induced orbital polarization and multiple phase transitions in Ba{sub 2}MnWO{sub 6} from first principles

Electronic structures of double perovskite Ba{sub 2}MnWO{sub 6} 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{sub z{sup 2}} and d{sub x{sup 2}−y{sup 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:
; ;  [1]
  1. State Key Laboratory of Surface Physics and Key Laboratory for Computational Physical Sciences (MOE) and Department of Physics, Fudan University, Shanghai 200433 (China)
Publication Date:
OSTI Identifier:
22251339
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 20; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANTIFERROMAGNETISM; CONTROL; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EPITAXY; PEROVSKITE; PHASE TRANSFORMATIONS; POLARIZATION; STRAINS