Physical Review B
Using density functional theory (DFT) methods, we have calculated x-ray absorption spectroscopy and x-ray circular dichroism spectra in bulk and thin films of Fe3GeTe2, CrI3, and CrGeTe3. DFT+U methods are employed for better handling of correlation effects of 3d electrons of transition metals. We discuss relations between the density of states, radial matrix elements, and the corresponding spectra. By comparing the calculated spectra with previously measured spectra, we discuss the reliability of DFT+U methods to describe the electronic structures of these materials and determine the corresponding optimal U and J parameters.
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Iowa State University Digital Repository, Ames IA (United States)
Available for download on Wednesday, April 06, 2022