2007/01/31 by T. Maitra, Tulika Maitra, Roser Valentí +1 · 8 citations
Materials Science · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Jahn–Teller effect #Magnetic and transport properties of perovskites and related materials #Multiferroics and related materials #Order (exchange) #Physics #Quantum mechanics #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.99.126401
published as Phys. Rev. Lett. 99, 126401 (2007) · 4 pages, 6 figures (added figure and some changes in the text; to appear in Phys. Rev. Lett.)
arxiv created 2007/08/12 · openalex publication_date 2007/09/17 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
In view of recent controversy regarding the orbital order in the frustrated spinel ZnV(2)O(4), we analyze the orbital and magnetic ground state of this system within an ab initio density functional theory approach. While local density approximation+Hubbard U calculations in the presence of a cooperative Jahn-Teller distortion stabilize an A-type staggered orbital order, the consideration of relativistic spin-orbit (SO) effects unquenches the orbital moment and leads to a uniform orbital order with a net magnetic moment close to the experimental one. Our results show that ab initio calculations are able to resolve the existing discrepancies in previous theories and that it is the SO coupling along with electronic correlations which play a significant role in determining the orbital structure in these materials.