Investigating the Influence of Exchange-correlation Effects and the Hubbard Term on the Electronic Bands of Defected Cu2o: a Dft Study
Ibrahim Ismail Idowu,
Lawal Mohammed,
Sadiq Umar
et al.
Abstract:This study investigates the structural and electronic properties of defected Cu2O using density functional theory (DFT) within the Quantum Espresso package, incorporating plane wave and pseudopotential methods. The analysis includes three exchange-correlation functionals: Perdew-Burke-Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), and local density approximation (LDA), with and without the Hubbard term (U=8.5 eV for Cu and O). The study reveals that PBE and PBEsol underestimate the experi… Show more
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