Excited States Calculated by Means of the Linear Mu.n-Tin Orbital Method

  • Alouani M
  • Wills J
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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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Alouani, M., & Wills, J. M. (2007). Excited States Calculated by Means of the Linear Mu.n-Tin Orbital Method. In Electronic Structure and Physical Properies of Solids (pp. 168–190). Springer Berlin Heidelberg. https://doi.org/10.1007/3-540-46437-9_5

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