Abstract
The equilibrium crystal structures, formation enthalpies, binding energies, and electronic properties of orthorhombic LaGaO3 (O-LaGaO3) and rhombohedral LaGaO3 (R-LaGaO3) were studied by using the first-principles method based on density functional theory. The optimal lattice parameters for both phases are in good accordance with available experimental results, which confirms the reliability of the selected calculation scheme. The deduced formation enthalpies of both phases are consistent with the experimental results reported by researchers. The negative formation enthalpies and binding energies, as well as the low DOS values at Fermi levels congruously indicate the stability of O-LaGaO3 and R-LaGaO3. The O-LaGaO3 possesses advantage in technical applications because of its better stability than R-LaGaO3. Furthermore, both O- and R-LaGaO3 are indirect semiconductors with wide energy gaps.
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