Covalency effects reflected in the magnetic form factor of low-dimensional cuprates

作     者：V. V. Mazurenko I. V. Solovyev A. A. Tsirlin 

作者机构：Theoretical Physics and Applied Mathematics Department Ural Federal University 620002 Ekaterinburg Russia Computational Materials Science Unit National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan National Institute of Chemical Physics and Biophysics 12618 Tallinn Estonia Experimental Physics VI Center for Electronic Correlations and Magnetism Institute of Physics University of Augsburg 86135 Augsburg Germany 

出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)

年 卷 期：2015年第92卷第24期

页      面：245113-245113页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

基　　金：Russian Science Foundation [14-12-00306] Federal Ministry for Education of Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation Russian Science Foundation [14-12-00306] Funding Source: Russian Science Foundation 

主　　题：CUPRATES MAGNETIC forming DIMENSIONAL analysis COPPER ions NUMERICAL calculations BARIUM compounds 

摘      要：We analyze the magnetic form factor of Cu2+ in low-dimensional quantum magnets by taking the metal-ligand hybridization into account explicitly. In this analysis, we use the form of magnetic Wannier orbitals, derived from first-principles calculations, and identify contributions of different atomic sites. We demonstrate that covalency of metal-ligand interactions has a strong effect on the magnetic form factor and must be taken into account in the evaluation of magnetic neutron scattering. The use of covalent form factors facilitates quantitative description of inelastic neutron-scattering data for BaCuSi2O6 that would not be possible when ionic form factors are used. We also propose easy-to-use approximations of the partial orbital contributions to the magnetic form factor in order to give microscopic explanation for the results obtained in previous first-principles studies.