Excited States Calculated by Means of the Linear Muffin-Tin Orbital Method

Details Excited States Calculated by Means of the Linear Muffin-Tin Orbital Method Excited States Calculated by Means of the Linear Muffin-Tin Orbital Method

1999-12-10

arxiv.org/abs/cond-mat/9912174v1

Physics

Condensed Matter

Materials Science

21 pages, 6 figures, Workshop on the TB-LMTO method, Monastery of Mont St. Odile, October 4-5, 1998

Scientific paper

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.

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