High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites
Using finite-temperature phonon calculations and machine-learning methods, we assess the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0, 300, and 1000 K. We find 92 mechanically stable compounds at high temperatures—including 36 not mentio...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2016-12-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.6.041061 |