First-principle self consistent calculation files for the full geometry optimization of Fe0.02-Si0.95Ge0.05 and Fe0.02-Si0.91Ge0.09 structures at various low pressures
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资源简介:
We have calculated the formation energy of Fe in Si1-xGex alloy at various composition x and various low pressures. Attached are the first-principle calculation files (input and corresponding output files) obtained using Quantum espresso DFT software (https://www.quantum-espresso.org/). The files are for the full geometry optimization of the structures Fe0.02-Si0.95Ge0.05 and Fe0.02-Si0.91Ge0.09 at pressures 0-8 GPa. The rest of the files for the other concentrations are not attached to avoid crowding the space. However, they have the same calculation setup as the attached ones.
创建时间:
2019-07-24



