2010/07/21 by Hua Wu · 3 citations
Business, Management and Accounting · Chemistry · Materials Science · Physics and Astronomy · #Antiferromagnetism #Atomic physics #Chemistry #Condensed matter physics #Corporate Taxation and Avoidance #Crystal structure #Crystallography #Electronic structure #Ground state #Iron-based superconductors research #Ising model #Magnetism #Materials science #Mott insulator #Physics #Rare-earth and actinide compounds #Spins #Square lattice #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.82.020410
published as Phys. Rev. B 82, 020410(R) (2010) · 4 pages, 3 figures, PRB (Rapid Commun.) in press
arxiv created 2010/07/21 · openalex publication_date 2010/07/30 · arxiv updated 2015/05/19 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Electronic and magnetic structures of the recently synthesized cobalt oxyselenide La2Co2Se2O3 (structurally similar to the superconducting iron pnictides) are studied through density-functional calculations. The obtained results show that this material is a Mott insulator and it has a very stable Co2+ high-spin ground state with a t2g-like orbital ordering, which is substantiated by the calculated crystal-field excitation energies. The square lattice of the Co2+ spins is found to have a strong antiferromagnetic (a weak ferromagnetic) coupling for the second-nearest neighbors via O (Se2) and an intermediate antiferromagnetic one for the first-nearest neighbors with the strength ratio about 10:1:3. The present results account for the available experimental data and the prediction of a planar frustrated (2\ifmmode×\else\texttimes\fi2) antiferromagnetic structure would motivate a new experiment.