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• W2613494236 abstract "An efficient first principles approach to calculate X-ray magnetic circular dichroism (XMCD) and X-ray natural circular dichroism (XNCD) is developed and applied in the near edge region at the K-and L1-edges in solids. Computation of circular dichroism requires precise calculations of X-ray absorption spectra (XAS) for circularly polarized light. For the derivation of the XAS cross section, we used a relativistic description of the photon-electron interaction that results in an additional term in the cross-section that couples the electric dipole operator with an operator $mathbf{sigma}cdot (mathbf{epsilon} times mathbf{r})$ that we name spin-position. The numerical method relies on pseudopotentials, on the gauge including projected augmented wave method and on a collinear spin relativistic description of the electronic structure. We apply the method to the calculations of K-edge XMCD spectra of ferromagnetic iron, cobalt and nickel and of I L1-edge XNCD spectra of $alpha$-LiIO3, a compound with broken inversion symmetry. For XMCD spectra we find that, even if the electric dipole term is the dominant one, the electric quadrupole term is not negligible (8% in amplitude in the case of iron). The term coupling the electric dipole operator with the spin-position operator is significant (28% in amplitude in the case of iron). We obtain a sum-rule relating this new term to the spin magnetic moment of the p-states. In $alpha$-LiIO3 we recover the expected angular dependence of the XNCD spectra." @default.
• W2613494236 created "2017-05-19" @default.
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• W2613494236 date "2017-08-17" @default.
• W2613494236 modified "2023-10-06" @default.
• W2613494236 title "X-ray magnetic and natural circular dichroism from first principles: Calculation of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>K</mml:mi></mml:math> - and <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>L</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math> -edge spectra" @default.
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• W2613494236 doi "https://doi.org/10.1103/physrevb.96.085123" @default.
• W2613494236 hasPublicationYear "2017" @default.
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