Calculated electronic structure and x-ray magnetic circular dichroism of CrO2

• Published in: Journal of physics. Condensed matter Vol. 18; no. 22; pp. 5155 - 5162
• Main Authors: Kanchana, V, Vaitheeswaran, G, Alouani, M
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 07.06.2006; Institute of Physics; IOP Publishing [1989-....]
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Magnetic properties and materials; Nonmetallic ferromagnetic materials; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Other inorganic compounds; Other interactions of matter with particles and radiation; Physics; Studies of specific magnetic materials; X-ray absorption and absorption edges; Magnetization; Ferromagnetic materials; Magnetic moments; XRD; Electronic structure; X-ray absorption spectra; Chromium oxides; Magnetic circular dichroism; Semimetals; Generalized gradient approximation; Exchange interactions; LMTO method; Magnetic properties
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/18/22/015

A theoretical study of the electronic structure and magnetic properties of the half-metallic ferromagnet CrO2 is performed by means of the relativistic full-potential linear muffin-tin orbital method within the generalized gradient approximation (GGA) to the exchange correlation potential. The calculated spin and orbital magnetic moments at the chromium site agree well with existing experimental and theoretical results. It is found that the easy magnetization is along the [001] axis in agreement with experiment, which is confirmed by a noticeable anisotropy between the calculated chromium L2,3 x-ray magnetic circular dichroism (XMCD) spectra for the [100] and [001] quantization directions. Furthermore, the oxygen K edge XMCD spectrum clearly shows an induced magnetism at the oxygen site, in agreement with experiment. The XMCD sum-rule-computed spin and orbital magnetic moments from the experimental spectra are close to the self-consistent results and are in good agreement with most experimental results.