# Importance of intersite Hubbard interactions in β−MnO2 : A first-principles DFT+U+V study

@article{Mahajan2021ImportanceOI, title={Importance of intersite Hubbard interactions in $\beta$−MnO2 : A first-principles DFT+U+V study}, author={Ruchika Mahajan and Iurii Timrov and Nicola Marzari and Arti Kashyap}, journal={Physical Review Materials}, year={2021} }

We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected density-functional theory (DFT+U and DFT+U+V ). The onsite U and intersite V Hubbard parameters are computed using linear-response theory in the framework of density-functional perturbation theory. We show that while the inclusion of the onsite U is crucial to describe the localized nature of the Mn(3d) states, the intersite…

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