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

91 citations · 91 across the 1 of their papers we have counts for

collaborators

1 paper

cond-mat.str-el2012★ 91 cited

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…