Re-examining the giant magnetization density in α''-Fe16N2 with the SCAN+U method.
Phys Chem Chem Phys
; 24(29): 17879-17884, 2022 Jul 27.
Article
em En
| MEDLINE
| ID: mdl-35851914
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Qualitative_research
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Finlândia