1999/12/10 by M. Alouani, J. M. Wills, Alouani, M. +1
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/9912174
21 pages, 6 figures, Workshop on the TB-LMTO method, Monastery of Mont St. Odile, October 4-5, 1998
arxiv created 1999/12/10 · arxiv updated 2009/11/30
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles, i.e, optical spectra, x-ray magnetic circular dichroism (XMCD) and magneto-optical kerr effect (MOKE). The paper describes an overview of the FP-LMTO basis set and the calculation of the momentum matrix elements. Some applications concerning the computation of optical properties of semiconductors and XMCD spectra of transition metal alloys are reviewed.