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  1. Methodology
  2. Materials Methodology

X-ray Absorption Spectra (XAS)

How x-ray absorption spectra are calculated on the Materials Project (MP) website.

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Last updated 2 years ago

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X-ray Absorption Spectra (XAS) is calculated using the code FEFF1,2,3^{1,2,3}1,2,3.Feff is an ab initio multiple-scattering code for calculating excitation spectra and electronic structure. It is based on a real space Green’s function approach including a screened core-hole, inelastic losses and self-energy shifts, and Debye-Waller factors. The spectra include extended x-ray absorption fine structure (EXAFS), x-ray absorption near edge structure (XANES), and then both are stiched together to give a total XAS spectra. In addition the code can treat relativistic electron energy loss spectroscopy (EELS).

Multiple parameters are checked for convergence, including:

  • Self-consistent field (SCF)

  • Full multiple scattering (FMS)

  • EXCHANGE: The EXCHANGE card specifies the exchange correlation potential model used for XANES calculation.

  • COREHOLE: The COREHOLE card is used for specifying how the core is treated during XANES calculation.

For full details, please refer to publication:

References:

  1. Parameter-free calculations of x-ray spectra with FEFF9, J.J. Rehr, J.J. Kas, F.D. Vila, M.P. Prange, K. Jorissen, Phys. Chem. Chem. Phys., 12, 5503-5513 (2010)

  2. Ab initio theory and calculations of X-ray spectra, J.J. Rehr, J.J. Kas, M.P. Prange, A.P. Sorini, Y. Takimoto, F.D. Vila, Comptes Rendus Physique 10 (6) 548-559 (2009)

  3. Theoretical Approaches to X-ray Absorption Fine Structure, J. J. Rehr and R. C. Albers, Rev. Mod. Phys. 72, 621, (2000)

High-throughput computational X-ray absorption spectroscopy