Re-examining the giant magnetization density in α′′-Fe16N2 with the SCAN+U method

• DOI: 10.1039/d2cp01734b
• Publication Date: 2022-07-14T06:01:42Z
• Authors: Assa Aravindh Sas...; Johannes Nokelainen; Bernardo Barbiellini; Murali Devaraj; Matti Alatalo; Arun Bansil
• Keywords: Spin density; Exchange interaction

We present an in-depth discussion of the magnetic ground state α''-Fe16N2 within framework density functional theory (DFT). The exchange-correlation effects are treated using a variety schemes, including local-spin-density approximation, generalized-gradient and Strongly-Constrained-and-Appropriately-Normed (SCAN) scheme. also delineate adding on-site interaction parameter U on Fe sites. Among all schemes considered, only SCAN+U is found to capture surprisingly large magnetization in that has been observed experimentally. Our study shows how combination SCAN self-interaction corrections applied different sites through can reproduce both correct equilibrium volume giant α''-Fe16N2.