Ab initio study on heavy-fermion behavior in LiV$_2$O$_4$: Role of Hund's coupling and stability
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| Format: | Preprint |
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2024
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| _version_ | 1866910773135015936 |
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| author | Backes, Steffen Nomura, Yusuke Arita, Ryotaro Shinaoka, Hiroshi |
| author_facet | Backes, Steffen Nomura, Yusuke Arita, Ryotaro Shinaoka, Hiroshi |
| contents | LiV$_2$O$_4$ is a member of the so-called $3d$ heavy fermion compounds, with effective electron mass exceeding 60 times the free electron mass, comparable to $4f$ heavy fermion compounds. The origin of the strong electron correlation in combination with its metallic character have been a subject of intense theoretical and experimental discussion, with Kondo-like physics and Mott-physics being suggested as its physical origin. Here we report state-of-the art \textit{ab initio} Density Functional Theory + dynamical mean-field theory calculations for LiV$_2$O$_4$ for the full three orbital V $t_\mathrm{2g}$ manifold, and present temperature-dependent spectral properties. We map out the phase diagram for a representative 3-orbital model system as a function of doping and interaction strength, which indicates that LiV$_2$O$_4$ is located between two orbital-selective Mott phases, giving rise to a robust strongly correlated Hund's metal behavior. At low temperature we find the emergence of a strongly renormalized sharp quasi-particle peak a few meV above the Fermi level of V $a_\mathrm{1g}$ character, in agreement with experimental reports. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2410_08515 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ab initio study on heavy-fermion behavior in LiV$_2$O$_4$: Role of Hund's coupling and stability Backes, Steffen Nomura, Yusuke Arita, Ryotaro Shinaoka, Hiroshi Strongly Correlated Electrons LiV$_2$O$_4$ is a member of the so-called $3d$ heavy fermion compounds, with effective electron mass exceeding 60 times the free electron mass, comparable to $4f$ heavy fermion compounds. The origin of the strong electron correlation in combination with its metallic character have been a subject of intense theoretical and experimental discussion, with Kondo-like physics and Mott-physics being suggested as its physical origin. Here we report state-of-the art \textit{ab initio} Density Functional Theory + dynamical mean-field theory calculations for LiV$_2$O$_4$ for the full three orbital V $t_\mathrm{2g}$ manifold, and present temperature-dependent spectral properties. We map out the phase diagram for a representative 3-orbital model system as a function of doping and interaction strength, which indicates that LiV$_2$O$_4$ is located between two orbital-selective Mott phases, giving rise to a robust strongly correlated Hund's metal behavior. At low temperature we find the emergence of a strongly renormalized sharp quasi-particle peak a few meV above the Fermi level of V $a_\mathrm{1g}$ character, in agreement with experimental reports. |
| title | Ab initio study on heavy-fermion behavior in LiV$_2$O$_4$: Role of Hund's coupling and stability |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2410.08515 |