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Article

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

1
Dipartimento di Chimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milan, Italy
2
Consiglio Nazionale delle Ricerche, Istituto SCITEC, Via Golgi 19, 20133 Milan, Italy
*
Author to whom correspondence should be addressed.
Appl. Sci. 2021, 11(2), 616; https://doi.org/10.3390/app11020616
Received: 10 December 2020 / Revised: 30 December 2020 / Accepted: 6 January 2021 / Published: 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 applied to the Ti and Ru ions, and with the pseudo-hybrid ACBN0 method, where the Hubbard U parameters are determined self-consistently. The ACBN0 calculations yielded a large value of the Hubbard U of the oxygen 2p orbitals. We also used the screened hybrid HSE06 functional, which is widely used to describe the electronic structure of oxides. We used the Quantum Theory of Atoms in Molecules (QTAIM) theory and integrated the spin density in the atomic basins instead of projecting on atomic orbitals. This way, our results can be compared to experimental reports as well as to other DFT calculations. View Full-Text
Keywords: first principles; DFT; QTAIM; perovskites; spin density; electronic structure first principles; DFT; QTAIM; perovskites; spin density; electronic structure
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MDPI and ACS Style

Menescardi, F.; Ceresoli, D. Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO3 and SrRuO3. Appl. Sci. 2021, 11, 616. https://doi.org/10.3390/app11020616

AMA Style

Menescardi F, Ceresoli D. Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO3 and SrRuO3. Applied Sciences. 2021; 11(2):616. https://doi.org/10.3390/app11020616

Chicago/Turabian Style

Menescardi, Francesca; Ceresoli, Davide. 2021. "Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO3 and SrRuO3" Appl. Sci. 11, no. 2: 616. https://doi.org/10.3390/app11020616

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