Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2402.15822 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866916138302046208 |
|---|---|
| author | Sk, Ismail Chatterjee, Joydeep Taraphder, A. Pakhira, Nandan |
| author_facet | Sk, Ismail Chatterjee, Joydeep Taraphder, A. Pakhira, Nandan |
| contents | The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn a lot of attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system $\textrm{LuB}_{4}$, using first-principle density functional theory, together with strong Coulomb correlation and spin-orbit coupling (SOC) effects. The electronic band structures show that $\textrm{LuB}_{4}$ is a non-magnetic correlated metal with completely filled $4f$ shell. The projected density of states (DOS) shows a continuum at the Fermi level (FL), arising mainly from hybridized Lu $d$ and B $p$ orbitals, along with some discrete peaks, well separated from the continuum. These peaks arise mainly due to core-level Lu $s$, $p$ and $4f$ atomic orbitals. Upon inclusion of SOC, the discrete peak arising due to Lu $p$ is split into two peaks with $j = 1/2$, $j = 3/2$ while the peak arising due to Lu $4f$ orbitals splits into two peaks with $j = 5/2$ and $j = 7/2$. These peaks will give rise to multiplet structure in core level X-ray photo-emission spectroscopy. Inclusion of strong correlation effects pushes the Lu $4f$ peak away from the FL while the qualitative features remain intact. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_15822 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Role of strong correlation and spin-orbit coupling in $\textrm{LuB}_{4}$: a first principle study Sk, Ismail Chatterjee, Joydeep Taraphder, A. Pakhira, Nandan Strongly Correlated Electrons The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn a lot of attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system $\textrm{LuB}_{4}$, using first-principle density functional theory, together with strong Coulomb correlation and spin-orbit coupling (SOC) effects. The electronic band structures show that $\textrm{LuB}_{4}$ is a non-magnetic correlated metal with completely filled $4f$ shell. The projected density of states (DOS) shows a continuum at the Fermi level (FL), arising mainly from hybridized Lu $d$ and B $p$ orbitals, along with some discrete peaks, well separated from the continuum. These peaks arise mainly due to core-level Lu $s$, $p$ and $4f$ atomic orbitals. Upon inclusion of SOC, the discrete peak arising due to Lu $p$ is split into two peaks with $j = 1/2$, $j = 3/2$ while the peak arising due to Lu $4f$ orbitals splits into two peaks with $j = 5/2$ and $j = 7/2$. These peaks will give rise to multiplet structure in core level X-ray photo-emission spectroscopy. Inclusion of strong correlation effects pushes the Lu $4f$ peak away from the FL while the qualitative features remain intact. |
| title | Role of strong correlation and spin-orbit coupling in $\textrm{LuB}_{4}$: a first principle study |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2402.15822 |