First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
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First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
X-ray absorption and its dependence on the polarization of light is a powerful tool to investigate the orbital and spin moments of magnetic materials and their orientation relative to crystalline axes. Here, we present a program for the calculation of dichroic spectra from first principles. We have implemented the calculation of x-ray absorption spectra for left and right circularly polarized l...
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We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided together with symmetry considerations and the relation between the optical constants. The momentum matrix element...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2012
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2011.12.010