2012/08/23 by Qinfang Zhang, Shuai Dong, Baolin Wang +1 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Antiferromagnetism #Atomic orbital #Atomic physics #Chemistry #Condensed matter physics #Crystallography #Electron #Electronic and Structural Properties of Oxides #Ground state #Magnetic and transport properties of perovskites and related materials #Materials science #Order (exchange) #Physics #Quantum mechanics #Superexchange #Superlattice #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.86.094403
The paper is accepted for publication in Phys. Rev. B
arxiv created 2012/08/23 · openalex publication_date 2012/09/04 · arxiv updated 2015/06/11 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Using first-principles calculations based on the density functional theory, we show a strong strain dependence of magnetic order in (LaMnO3)n/(SrMnO3)2n (001) superlattices with n=1,2. The epitaxial strain lifts the degeneracy of Mn eg orbitals, thus inducing an inherent orbital order, which in turn strongly affects the ferromagnetic double exchange of itinerant eg electrons, competing with the antiferromagnetic superexchange of localized t2g electrons. For the case of tensile strain induced by SrTiO3 (001) substrate, we find that the ground state is A-type antiferromagnetic and d_x2\ensuremath-y2 orbital ordered, which is in excellent agreement with recent experiments [May et al., Nat. Mater. 8, 892 (2009)]. Instead, for the case of compressive strain induced by LaAlO3 (001) substrate, we predict that the ground state is C-type antiferromagnetic and d_3z2\ensuremath-r2 orbital ordered.