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

M. Alouani·J. M. Wills
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Abstract

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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M. Alouani, J. M. Wills. 1999-12-10. Excited States Calculated by Means of the Linear Muffin-Tin Orbital Method. https://arxiv.org/abs/cond-mat/9912174

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