Issue 24, 2024

The SCAN+U method in the investigation of complex transition metal oxides: a case study on YSr2Cu2FeO7+δ (δ = 0, 1)

Abstract

Assessment of DFT methods is essential to sustain reliability in the computational investigation of complex transition metal oxides. This work evaluates the performance of the strongly constrained and appropriately normed (SCAN) functional and its extended Hubbard-U methodology (SCAN+U) to model the YSr2Cu2FeO7+δ (0 < δ < 1) perovskite-based system. The influence of the individual UCu and UFe Hubbard parameters (0 < U < 4 eV) on the calculated electronic, magnetic and crystal structures of the end members δ = 1 (metallic) and δ = 0 (insulating) is analyzed. The introduction of the U-correction terms enhances the reproduction of the crystal structures, with a UCu value of 1 eV improving the band gap accuracy for the YSr2Cu2FeO7 phase, while maintaining the metallic characteristics of YSr2Cu2FeO8. At a fixed UCu value, the results are almost insensitive to the UFe value used in the calculations. The findings emphasize that for oxides containing several TM ions, the optimal UTM values may differ from those of the simple TM oxides.

Graphical abstract: The SCAN+U method in the investigation of complex transition metal oxides: a case study on YSr2Cu2FeO7+δ (δ = 0, 1)

Article information

Article type
Paper
Submitted
28 Feb 2024
Accepted
27 May 2024
First published
10 Jun 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 17255-17264

The SCAN+U method in the investigation of complex transition metal oxides: a case study on YSr2Cu2FeO7+δ (δ = 0, 1)

M. Gómez-Toledo and E. M. Arroyo-de Dompablo, Phys. Chem. Chem. Phys., 2024, 26, 17255 DOI: 10.1039/D4CP00874J

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