Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
Abstract Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO3. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2017-08-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-017-08189-2 |