A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
First-principles calculations employing the density functional theory full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L)/APW + lo) method were conducted to investigate the structural, electronic and optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K,...
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| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Published: |
Elsevier
2024
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| Subjects: | |
| Online Access: | http://eprints.um.edu.my/44719/ https://doi.org/10.1016/j.cocom.2023.e00876 |
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| Summary: | First-principles calculations employing the density functional theory full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L)/APW + lo) method were conducted to investigate the structural, electronic and optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K, and Rb). The GGA-PBEsol and TB-mBJ functionals were employed to describe the exchange-correlation potential. The optimized lattice parameters and atomic positions obtained from the calculations exhibit good agreement with both theoretical predictions and experimental measurements. Various exchange-correlation functionals were employed to evaluate the electronic properties, revealing that the newly developed Tran–Blaha modified Becke–Johnson functional yields a significant improvement in the band gap value. All XAgO compounds under consideration are categorized as semiconductor materials where the band gap value decreases as the atomic size of the X element increases. The study also explored the total and site-projected l-decomposed densities of states. Additionally, the complex dielectric function, refractive index, extinction coefficient, reflectivity, and loss function spectra were calculated for the incident radiation polarized parallel to both the 100 and 001 crystalline directions. The interband transitions that contribute effectively to the observed peaks in the imaginary part of the dielectric function were identified. © 2023 |
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