High-throughput study of the structural stability and thermoelectric properties of transition metal silicides
The phase stability, electronic structure and transport properties of binary 3d, 4d and 5d transition metal silicides are investigated using high-throughput density functional calculations. An overall good agreement is found between the calculated 0 K phase diagrams and experiment. We introduce desc...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2013-01-01
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| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/15/10/105010 |