AI Article Synopsis
- The study uses theoretical methods to investigate the structural, energetic, and electronic properties of both stoichiometric and defective lithium oxide (Li(2)O), employing various density functional theory (DFT) methods to compare calculated results with experimental data.
- The analysis confirms that Li(2)O behaves as a wide gap insulator, with DFT hybrid methods PW1PW and B3LYP yielding the most accurate predictions of the band gap compared to experiments.
- Defective structures, including cation vacancies and their impacts on electronic properties, are examined, alongside the migration of Li(+) ions in bulk Li(2)O, revealing activation energy calculations that align well with experimental observations.
Article Abstract
The structural, energetic, and electronic properties of stoichiometric and defective Li(2)O were studied theoretically. The reliability of the Perdew-Wang method in the framework of density functional theory (DFT), and of two DFT/Hartree-Fock hybrid methods (PW1PW and B3LYP), was examined by comparison of calculated and available experimental data. Atom-centered orbitals and plane waves were used as basis functions for the crystalline orbitals. For both cases, the basis set dependence of calculated properties was investigated. With most of the methods, good agreement with the experimental Li(2)O lattice parameter and cohesive energy was obtained. In accordance with experiment, the analysis of electronic properties shows that Li(2)O is a wide gap insulator. Among the considered methods, the hybrid methods PW1PW and B3LYP give the best agreement with experiment for the band gap. The formation of an isolated cation vacancy defect and an F center in Li(2)O were studied. The effect of local relaxation on the calculated defect formation energies and the defect-induced changes of electronic properties were investigated and compared to available experimental results. The migration of a Li(+) ion in Li(2)O bulk was investigated. The activation energy for the migration of a Li(+) ion from its regular tetrahedral site to an adjacent cation vacancy was calculated, including the effect of local relaxation. The calculated activation barriers, 0.27-0.33 eV, are in excellent agreement with experiment.
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