Electronic structure modulation in Fe- and Ag-doped rutile TiO₂: A GGA+U approach for optoelectronic and solar applications

In this work, we carry out an ab initio study of pure and doped rutile TiO₂ using the GGA+U the generalized gradient approximation plus Hubbard U correction approach within density functional theory (DFT). Doping with iron (Fe) and silver (Ag) is investigated to understand their effects on the struc...

Ausführliche Beschreibung

Bibliografische Detailangaben

Hauptverfasser:	Nabila Benmeddah, Fatma Temmar
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Elsevier 2026-01-01
Schriftenreihe:	Next Materials
Schlagworte:	Rutile TiO₂ Fe doping Ag doping GGA+U Electronic structure Band gap narrowing
Online-Zugang:	http://www.sciencedirect.com/science/article/pii/S294982282501086X
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