Re-examining the giant magnetization density in α′′-Fe16N2 with the SCAN+U method. Issue 29 (19th July 2022)

• Record Type: Journal Article
• Authors: Devi, Assa Aravindh Sasikala; Nokelainen, Johannes; Barbiellini, Bernardo; Devaraj, Murali; Alatalo, Matti; Bansil, Arun
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 29(2022)
• Page Start: 17879
• Page End: 17884
• Publication Date: 2022-07-19
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp01734b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The optimized structure of α′′-Fe16 N2 with the three different Fe sites marked distinctly. Abstract : We present an in-depth discussion of the magnetic ground state of α′′-Fe16 N2 within the framework of the density functional theory (DFT). The exchange–correlation effects are treated using a variety of schemes, including the local-spin-density approximation, the generalized-gradient approximation, and the Strongly-Constrained-and-Appropriately-Normed (SCAN) scheme. We also delineate effects of adding an on-site interaction parameter U on the Fe sites. Among all the schemes considered, only SCAN+ U is found to capture the surprisingly large magnetization density in α′′-Fe16 N2 that has been observed experimentally. Our study shows how the combination of SCAN and self-interaction corrections applied on different Fe sites through the parameter U can reproduce both the correct equilibrium volume and the giant magnetization density of α′′-Fe16 N2 .