Publication Date

4-6-2021

Department

Ames Laboratory

Campus Units

Ames Laboratory

Report Number

IS-J 10473

DOI

10.1103/PhysRevB.103.134407

Journal Title

Physical Review B

Volume Number

103

Issue Number

13

First Page

134407

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.

DOE Contract Number(s)

AC02-07CH11358; AC02-05CH11231

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Wednesday, April 06, 2022

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