X-ray spectra in the magnetic van der Waals materials Fe3GeTe2, CrI3, and CrGeTe3: A first-principles study
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Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
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Abstract
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.