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• W3204272035 abstract "We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($beta$-MnO$_2$) 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 $V$ is key to capture accurately the strong hybridization between neighboring Mn($3d$) and O($2p$) states. In this framework, we stabilize the simplified collinear antiferromagnetic (AFM) ordering (suggested by the Goodenough-Kanamori rule) that is commonly used as an approximation to the experimentally-observed noncollinear screw-type spiral magnetic ordering. A detailed investigation of the ferromagnetic and of other three collinear AFM spin configurations is also presented. The findings from Hubbard-corrected DFT are discussed using two kinds of Hubbard manifolds - nonorthogonalized and orthogonalized atomic orbitals - showing that special attention must be given to the choice of the Hubbard projectors, with orthogonalized manifolds providing more accurate results than nonorthogonalized ones within DFT+$U$+$V$. This work paves the way for future studies of complex transition-metal compounds containing strongly localized electrons in the presence of pronounced covalent interactions." @default.
• W3204272035 created "2021-10-11" @default.
• W3204272035 creator A5005167296 @default.
• W3204272035 creator A5021325865 @default.
• W3204272035 creator A5051006045 @default.
• W3204272035 creator A5087763353 @default.
• W3204272035 date "2021-10-04" @default.
• W3204272035 modified "2023-10-16" @default.
• W3204272035 title "Importance of intersite Hubbard interactions in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>β</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mrow><mml:mi>MnO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> : A first-principles <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi><mml:mo>+</mml:mo><mml:mi>V</mml:mi></mml:mrow></mml:math> study" @default.
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