The importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO2 from DFT+U

David A. Tompsett, Derek S. Middlemiss, M. Saiful Islam

First principles density functional theory (DFT) is used to investigate the electronic structure of β-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predic…