Article citationsMore>>

Jafarova, V.N. and Orudzhev, G.S. (2021) Structural and Electronic Properties of ZnO: A First-Principles Density-Functional Theory Study within LDA(GGA) and LDA(GGA)+U Methods. Solid State Communications, 99, Article 065927.

has been cited by the following article:

• TITLE: Structural and Electronic Properties of Zn1?xMgxO Alloys in WZ Phase with Hubbard Correction: Prospective Material for Optoelectronics Applications

  AUTHORS: Ismaïla S. Badji, Alassane Diaw, Moulaye Diagne, Modou Pilor, Nacire Mbengue, Oumar A. Niasse

  KEYWORDS: Wurtzite Zn1?xMgxO, Structural and Electronic, PDOS

  JOURNAL NAME: Crystal Structure Theory and Applications, Vol.14 No.1, July 29, 2026

  ABSTRACT: In this work, we determined the structural and electronic properties of Zn1−xMgxO wurtzite minerals, where the Mg concentration, x, varies between 0 and 1. These properties were studied using the Quantum Espresso code, which is based on density functional theory (DFT) and pseudopotentials. All calculations were performed using the Generalized Gradient Approximation (GGA) with the exchange-correlation potential in the Perdew-Burke-Ernzerhof (PBE) formalism. The results show that the bandgap energies increase as the molar fractions of Mg increase. They also show that the valence band comprises three regions: a deep region resulting from the contribution of oxygen s states, an intermediate region resulting mainly from the contribution of zinc d states, and finally, a region corresponding to the valence band maximum and resulting essentially from oxygen p states. However, the conduction band consists mainly of zinc s states, magnesium s and p states, and oxygen p states.