Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO<sub>3</sub> and SrRuO<sub>3</sub>

Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO<sub>3</sub> and SrRuO<sub>3</sub>

We present a quantitative analysis of the theoretical spin density map of two ferromagnetic perovskites, YTiO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>3</mn></msub></semantics></math></inlin...

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Bibliographic Details
Main Authors: Francesca Menescardi, Davide Ceresoli
Format: Article
Language:English
Published: MDPI AG 2021-01-01
Series:Applied Sciences
Subjects:
first principles
DFT
QTAIM
perovskites
spin density
electronic structure
Online Access:https://www.mdpi.com/2076-3417/11/2/616

Internet

https://www.mdpi.com/2076-3417/11/2/616

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