Hund electronic correlation in La$_3$Ni$_2$O$_7$ under high pressure
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866910448764321792 |
|---|---|
| author | Ouyang, Zhenfeng Wang, Jia-Ming Wang, Jing-Xuan He, Rong-Qiang Huang, Li Lu, Zhong-Yi |
| author_facet | Ouyang, Zhenfeng Wang, Jia-Ming Wang, Jing-Xuan He, Rong-Qiang Huang, Li Lu, Zhong-Yi |
| contents | By means of density functional theory plus dynamical mean-field theory (DFT+DMFT), we investigate the correlated electronic structures of La$_3$Ni$_2$O$_7$ under high pressure. Our calculations show that La$_3$Ni$_2$O$_7$ is a multi-orbital Hund metal. Both the 3$d_{z^2}$ and 3$d_{x^2 - y^2}$ orbitals of Ni are close to be half filled and contribute the bands across the Fermi level. Band renormalization and orbital selective electronic correlation are observed. Through imaginary-time correlation functions, the discovery of high-spin configuration, spin-frozen phase, and spin-orbital separation shows that the system is in a frozen moment phase at high temperatures above 290 K and is a Fermi liquid at low temperatures, which is further comfirmed by the calculated spin, orbital, and charge susceptibilities under high temperatures. Our study uncovers Hundness in La$_3$Ni$_2$O$_7$ under high pressure. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_10066 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Hund electronic correlation in La$_3$Ni$_2$O$_7$ under high pressure Ouyang, Zhenfeng Wang, Jia-Ming Wang, Jing-Xuan He, Rong-Qiang Huang, Li Lu, Zhong-Yi Strongly Correlated Electrons Materials Science Superconductivity By means of density functional theory plus dynamical mean-field theory (DFT+DMFT), we investigate the correlated electronic structures of La$_3$Ni$_2$O$_7$ under high pressure. Our calculations show that La$_3$Ni$_2$O$_7$ is a multi-orbital Hund metal. Both the 3$d_{z^2}$ and 3$d_{x^2 - y^2}$ orbitals of Ni are close to be half filled and contribute the bands across the Fermi level. Band renormalization and orbital selective electronic correlation are observed. Through imaginary-time correlation functions, the discovery of high-spin configuration, spin-frozen phase, and spin-orbital separation shows that the system is in a frozen moment phase at high temperatures above 290 K and is a Fermi liquid at low temperatures, which is further comfirmed by the calculated spin, orbital, and charge susceptibilities under high temperatures. Our study uncovers Hundness in La$_3$Ni$_2$O$_7$ under high pressure. |
| title | Hund electronic correlation in La$_3$Ni$_2$O$_7$ under high pressure |
| topic | Strongly Correlated Electrons Materials Science Superconductivity |
| url | https://arxiv.org/abs/2311.10066 |