The Influence of Mg Doping in α-Al₂O₃ Crystals Investigated with First-Principles Calculations and Experiment.

ABSTRACT: The influence of Mg doping in α-Al₂O₃ crystals is investigated in this article by first-principles calculations and formation energies, density of states, and computed absorption spectra. Three models related to Mg²⁺ substituting for Al³⁺ doping structures were constructed, as well as spinel structure models with varying aluminum-magnesium ratios. The formation energy calculations confirmed the rationality of the Mg_AlV_O model, which means that Mg substitutional doping incorporating oxygen vacancies is most likely to form in crystals. The combined action of magnesium and oxygen vacancies introduced new defect energy levels in the bandgap. The calculated absorption spectra of the Mg_AlV_O and Mg-rich spinel

SUBMITTER: Zeng Y 

PROVIDER: S-EPMC11767226 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature