Unraveling effects of electron correlation in two-dimensional Fe n GeTe2 (n = 3, 4, 5) by dynamical mean field theory

Abstract

Abstract The Fe n GeTe2 systems are recently discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe n GeTe2 class are special because they show site-dependent magnetic behavior. We focus on the critical evaluation of magnetic properties and electron correlation effects in Fe n GeTe2 (n = 3, 4, 5) (FGT) systems performing first-principles calculations. Three different ab initio approaches have been used primarily, viz., (i) standard density functional theory (GGA), (ii) incorporating static electron correlation (GGA + U) and (iii) inclusion of dynamic electron correlation effect (GGA + DMFT). Our results show that GGA + DMFT is the more accurate technique to correctly reproduce the magnetic interactions, experimentally observed transition temperatures and electronic properties. The inaccurate values of magnetic moments, exchange interactions obtained from GGA + U make this method inapplicable for the FGT family. Correct determination of magnetic properties for this class of materials is important since they are promising candidates for spin transport and spintronic applications at room temperature.