|
|||||
|
|
Extracting d-orbital occupancy from magnetic Compton scattering in bilayer manganites |
|
| Authors: | B Barbiellini PE Mijnarends S Kaprzyk A Bansil JF Mitchell |
| Institution: | a Physics Department, Northeastern University, 110 Forsyth Street, Boston, MA 02115, USA b Department of Radiation, Radionuclides & Reactors, Faculty of Applied Sciences, Delft University of Technology, Delft, The Netherlands c Academy of Mining and Metallurgy AGH, 30059 Kraków, Poland d Department of Physics, University of Illinois, Chicago, IL 60680, USA e Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA f Scientific User Facilities Division, US Department of Energy, 1000 Independence Avenue, Washington, DC 20585-1290, USA |
| Abstract: | We consider the shape of the magnetic Compton profile (MCP), Jmag(pz), in La1.2Sr1.8Mn2O7 for momentum transfer pz along the 110] direction and the associated reciprocal form factor B(r) defined by taking the one-dimensional Fourier transform of Jmag(pz). B(r) is shown to contain a prominent dip at r≈1 Å, where the minimum value Bmin of B(r) can be related to the occupancies of the eg orbitals of dx2−y2 and d3z2−r2 symmetry in the system. We illustrate our procedure in detail by analyzing the measured MCP at 5 K and the MCP computed within the framework of the local spin density approximation (LSDA) and comment on the differences between the measured and computed eg occupancies as a reflection of the limitations of the LSDA in treating electron correlation effects. |
| Keywords: | A Oxides C Ab initio calculations |
| 本文献已被 ScienceDirect 等数据库收录！ | |