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Feature Paper
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29 Citations

6,476 Views

26 Pages

Spin Density Topology

Giovanna Bruno,
Giovanni Macetti,
Leonardo Lo Presti and
Carlo Gatti

Molecules2020, 25(15), 3537;https://doi.org/10.3390/molecules25153537

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2 August 2020

Despite its role in spin density functional theory and it being the basic observable for describing and understanding magnetic phenomena, few studies have appeared on the electron spin density subtleties thus far. A systematic full topological analys...

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8 Citations

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13 Pages

Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO₃ and SrRuO₃

Francesca Menescardi and
Davide Ceresoli

Appl. Sci.2021, 11(2), 616;https://doi.org/10.3390/app11020616

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10 January 2021

We present a quantitative analysis of the theoretical spin density map of two ferromagnetic perovskites, YTiO3 and SrRuO3. We calculated the spin density using the standard density functional theory (DFT)+U method, where the Hubbard U correction is a...

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2 Results Found

Spin Density Topology

Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO3 and SrRuO3

Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO₃ and SrRuO₃