Influence of the Hubbard U Correction on the Electronic Properties and Chemical Bands of the Cubic Phase of SrTiO[sub.3] Using GGA/PBE and LDA/CA-PZ Approximations

By using DFT simulations employing the GGA/PBE and LDA/CA-PZ approximations, the effects of the Hubbard U correction on the crystal structure, electronic properties, and chemical bands of the cubic phase (Pm3¯m) of STO were investigated. Our findings showed that the cubic phase (Pm3¯m) STO’s band ga...

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Bibliographic Details

Published in:	Molecules (Basel, Switzerland) Vol. 29; no. 13
Main Authors:	Derkaoui, Issam, Achehboune, Mohamed, Eglitis, Roberts I, Popov, Anatoli I, Boukhoubza, Issam, Basyooni-M. Kabatas, Mohamed A, Rezzouk, Abdellah
Format:	Journal Article
Language:	English
Published:	MDPI AG 01-07-2024
Subjects:	Grain boundaries Solar energy
Online Access:	Get full text
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