Prefer a chat interface with context about you and your work?
On-site and intersite Hubbard corrections in magnetic monolayers: The case of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>FePS</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CrI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use $\mathrm{PBEsol}+U$ and its extensions $\mathrm{PBEsol}+U+V$ to investigate the electronic, structural, and vibrational properties of 2D antiferromagnetic …