Re-examining the giant magnetization density in α′′-Fe<sub>16</sub>N<sub>2</sub> with the SCAN+<em>U</em> method
Sasikala Devi, Assa Aravindh; Nokelainen, Johannes; Barbiellini, Bernardo; Devaraj, Murali; Alatalo, Matti; Bansil, Arun (2022-07-14)
Devi, A. A. S., Nokelainen, J., Barbiellini, B., Devaraj, M., Alatalo, M., & Bansil, A. (2022). Re-examining the giant magnetization density in α′′-Fe 16 N 2 with the SCAN+ U method. Physical Chemistry Chemical Physics, 24(29), 17879–17884. https://doi.org/10.1039/D2CP01734B
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https://urn.fi/URN:NBN:fi-fe2022112266509
Tiivistelmä
Abstract
We present an in-depth discussion of the magnetic ground state of α′′-Fe16N2 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′′-Fe16N2 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′′-Fe16N2.
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