About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Journal of Applied Physics
Paper
Electronic structure calculations for a rare earth-transition metal amorphous alloy system
Abstract
In order to clarify the origin of the Kerr effect for a rare earth-transition metal (RE-TM) amorphous alloy system, electronic structure calculations were performed for the first time in an amorphous system including f orbitals. Tb20Fe80 and Nd20Fe80 amorphous alloy compositions were chosen for the present work. The electronic structures were calculated by using the most localized linear muffin-tin orbital method based on atomic sphere approximation and the recursion method. To evaluate the first excited f states of rare-earth metals, it was assumed that the occupied f electrons were sufficiently localized in the inner core of a RE atom to be treated as core electrons. The calculated density of states for a Tb20Fe80 amorphous alloy shows good agreement with reported experimental results measured by x-ray photoelectron spectroscopy (XPS) and inverse XPS. In particular, the unoccupied f-state level and the hybridization property between the Tb d state and the Fe d state were well reproduced. The calculated electronic structure for Nd20Fe 80 reveals that the enhancement of the Kerr effect at a light wavelength of around 300 nm in a Nd alloy system originates from the interband transition from d to f state.