Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n = 3, 4, 5) by dynamical mean field theory
نویسندگان
چکیده
Abstract The Fe n GeTe 2 systems are recently discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. sub-systems belonging to class special because they show site-dependent magnetic behavior. We focus on the critical evaluation of properties and electron correlation effects in ( = 3, 4, 5) (FGT) performing first-principles calculations. Three different ab initio approaches have been used primarily, viz., (i) standard density functional theory (GGA), (ii) incorporating static (GGA + U) (iii) inclusion dynamic effect DMFT). Our results that GGA DMFT is more accurate technique correctly reproduce interactions, experimentally observed transition temperatures electronic properties. inaccurate values moments, exchange interactions obtained from U make this method inapplicable for FGT family. Correct determination materials important since promising candidates spin transport spintronic applications
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ژورنال
عنوان ژورنال: npj computational materials
سال: 2023
ISSN: ['2057-3960']
DOI: https://doi.org/10.1038/s41524-023-01024-5