The Structures and Electronic Properties of Composite Material (La_xAl_1-X)₂O₃ from First-Principles Study

Abstract:

The structures and electronic properties of (La_xAl_1-x)₂O₃ are studied by first-principles calculation method. The results show that the composite material (La_xAl_1-x)₂O₃ tend to be in sixfold-coordinated structure when x0.7. (La_xAl_1-x)₂O₃ is in disorder structure and get the minimum band gap when x equals about 0.7. It suggest that (La_xAl_1-x)₂O₃ can be synthesized as high dielectric constant material by doping La2O3 with a lower Al dopant concentrations or by fabricating (La_xAl_1-x)₂O₃ with rich Al content.

• Periodical: Advanced Materials Research (Volume 583)
• Pages: 158-161
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.583.158
• Online since: October 2012
• Authors: Hui Yu Yan, Yan Rui Guo, Qing Gong Song
• Keywords: First-Principle, High Dielectric Constant Material, Phase Transition

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