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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.20090 |
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| _version_ | 1866911233623457792 |
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| author | Tonacatl-Monez, R. A. Heid, R. De la Peña-Seaman, O. |
| author_facet | Tonacatl-Monez, R. A. Heid, R. De la Peña-Seaman, O. |
| contents | This first-principles study investigates the structural, electronic, lattice dynamical properties, and electron-phonon coupling in ferromagnetic cubic B20 FeGe under applied pressure. The implemented spin-scaling exchange-correlation (ssxc) approach allowed to modify the magnetic moment and ferromagnetic phase energetics using a single scaling parameter, thereby yielding an adjustment of the critical pressure ($p_c$) to its experimental value. The ssxc scheme resulted in a subtle energy shift of the electronic bands in the spin-up channel, and reduced the magnetic moment, bringing it closer to the experimentally reported value. Application of the ssxc approach to phonon dispersion and electron-phonon interaction resulted in a slight mitigation of the pronounced softening and large linewidths of the lowest-frequency acoustic branch close to the $R$-point, typically observed with standard DFT calculations. With increasing pressure, phonon anomaly and linewidths diminish significantly and practically disappear at $p_c$ and beyond. This trend parallels the pressure dependence of the magnetic moment. A comparative analysis of the electronic joint density of states with the phonon linewidths revealed that the momentum dependence of linewidths around the $R$-point closely follow the momentum dependence of the electron-phonon matrix elements. This indicates that the correlation between magnetic moment and linewidths under applied pressure originates from the electron-phonon matrix elements, presenting a distinct scenario compared to other B20 family members, where nesting plays a more dominating role. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_20090 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Correlation between magnetism and lattice dynamics for cubic FeGe under pressure Tonacatl-Monez, R. A. Heid, R. De la Peña-Seaman, O. Superconductivity Materials Science This first-principles study investigates the structural, electronic, lattice dynamical properties, and electron-phonon coupling in ferromagnetic cubic B20 FeGe under applied pressure. The implemented spin-scaling exchange-correlation (ssxc) approach allowed to modify the magnetic moment and ferromagnetic phase energetics using a single scaling parameter, thereby yielding an adjustment of the critical pressure ($p_c$) to its experimental value. The ssxc scheme resulted in a subtle energy shift of the electronic bands in the spin-up channel, and reduced the magnetic moment, bringing it closer to the experimentally reported value. Application of the ssxc approach to phonon dispersion and electron-phonon interaction resulted in a slight mitigation of the pronounced softening and large linewidths of the lowest-frequency acoustic branch close to the $R$-point, typically observed with standard DFT calculations. With increasing pressure, phonon anomaly and linewidths diminish significantly and practically disappear at $p_c$ and beyond. This trend parallels the pressure dependence of the magnetic moment. A comparative analysis of the electronic joint density of states with the phonon linewidths revealed that the momentum dependence of linewidths around the $R$-point closely follow the momentum dependence of the electron-phonon matrix elements. This indicates that the correlation between magnetic moment and linewidths under applied pressure originates from the electron-phonon matrix elements, presenting a distinct scenario compared to other B20 family members, where nesting plays a more dominating role. |
| title | Correlation between magnetism and lattice dynamics for cubic FeGe under pressure |
| topic | Superconductivity Materials Science |
| url | https://arxiv.org/abs/2510.20090 |