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

  • Alouani M
  • Wills J
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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.




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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