Journal
CHEMISTRY OF MATERIALS
Volume 21, Issue 20, Pages 4962-4969Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm902280z
Keywords
-
Funding
- Marie-Curie Intra-European Fellowship
- European Union
- EPSRC [ED/D504872]
- Engineering and Physical Sciences Research Council [EP/D504872/1] Funding Source: researchfish
Ask authors/readers for more resources
We report an accurate and robust interatomic pair potential for the technologically important transparent conducting oxide indium sesquioxide (In2O3). The potential is optimized for the thermodynamically stable bixbyite phase, and it is then used to explore the relative stability and physical properties of five sesquioxide polymorphs and their high-pressure phase transitions. The potential is further employed to investigate the formation of intrinsic defects at the limit of infinite dilution through the embedded Mott-Littleton approach. The anion Frenkel pair is determined to be the lowest energy source of ionic disorder with an energy of formation of 3.2 eV per defect, which can be explained by the presence of intrinsic anion vacancy sites in the bixbyite structure. In contrast, both the cation Frenkel pair (6.9 eV) and Schottky defect (4.4 eV) are less thermodynamically stable. The Schottky formation energy is less in the high pressure phases; however, it remains above 4 eV at elevated pressures.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available