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20062023
most citedEnhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons

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physics.chem-ph2022★ 12 cited

Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods

Prakash Mishra, Yoh Yamamoto, Po-Hao Chang +4

We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self…