Abstract
By using the density functional theory plus U (DFT+U) method and taking spin-orbit coupling into account, we investigate the electronic and phonon properties of Pu3Ga. Most interestingly, we find that there is a significant phonon softening in the transverse acoustic branch at the L point in the Brillouin zone. Via bond strength analysis, we reveal that the nearest-neighboring bond strengths in the face-centered-cubic lattice are weaker around Ga atoms, which is responsible for the observed phonon softening.
| Original language | English |
|---|---|
| Article number | 134102 |
| Journal | Physical Review B |
| Volume | 96 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - 4 Oct 2017 |
| Externally published | Yes |
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Li, M., Yang, Y., Zheng, F., & Zhang, P. (2017). Electronic and vibrational properties of Pu3Ga: A theoretical explanation for the phonon softening observed in Pu-Ga alloys. Physical Review B, 96(13), Article 134102. https://doi.org/10.1103/PhysRevB.96.134102