X-ray spectra in the magnetic van der Waals materials Fe3Ge Te2, CrI3, and Cr Ge Te3 : A first-principles study
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 Fe3Ge Te2 , CrI3 , and Cr Ge Te3 . DFT +U methods are employed for better handling of correlation effects of 3 d 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.
- Publication:
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Physical Review B
- Pub Date:
- April 2021
- DOI:
- 10.1103/PhysRevB.103.134407
- arXiv:
- arXiv:2010.15880
- Bibcode:
- 2021PhRvB.103m4407L
- Keywords:
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- Condensed Matter - Materials Science
- E-Print:
- Phys. Rev. B 103, 134407 (2021)