Nonmagnetic ground state of marcasite FeTe$_{2}$: The competition between crystal field splitting and on-site Coulomb repulsion
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915348593246208 |
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| author | Hou, Yue-Fei Shao, Zhibin Pan, Minghu Wu, Shiyang Zheng, Fawei Fu, Zhen-Guo Zhang, Ping |
| author_facet | Hou, Yue-Fei Shao, Zhibin Pan, Minghu Wu, Shiyang Zheng, Fawei Fu, Zhen-Guo Zhang, Ping |
| contents | The magnetic ground states in crystalline systems are significant for both fundamental condensed matter physics and practical materials engineering. Marcasite FeTe$_{2}$, characterized as a small-gap semiconductor, exhibits anomalous magnetic behaviors in low-temperature experiments. In this study, first-principles density functional theory calculations combined with scanning tunneling microscopy/spectroscopy are employed to investigate the magnetic ground state of marcasite FeTe$_{2}$. It is revealed that the competition between crystal field splitting and on-site Coulomb repulsion plays the key role in the formation of localized magnetic moments in FeTe$_{2}$. The ground state of FeTe$_{2}$ bulk is confirmed to be nonmagnetic, while the magnetic responses of FeTe$_{2}$ observed at low temperature are suggested to be related to the magnetic Fe atoms on the crystal surfaces. Our work proposes a straightforward competing mechanism for determining ground-state magnetism of various localized-moment crystalline systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_05422 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Nonmagnetic ground state of marcasite FeTe$_{2}$: The competition between crystal field splitting and on-site Coulomb repulsion Hou, Yue-Fei Shao, Zhibin Pan, Minghu Wu, Shiyang Zheng, Fawei Fu, Zhen-Guo Zhang, Ping Strongly Correlated Electrons Materials Science The magnetic ground states in crystalline systems are significant for both fundamental condensed matter physics and practical materials engineering. Marcasite FeTe$_{2}$, characterized as a small-gap semiconductor, exhibits anomalous magnetic behaviors in low-temperature experiments. In this study, first-principles density functional theory calculations combined with scanning tunneling microscopy/spectroscopy are employed to investigate the magnetic ground state of marcasite FeTe$_{2}$. It is revealed that the competition between crystal field splitting and on-site Coulomb repulsion plays the key role in the formation of localized magnetic moments in FeTe$_{2}$. The ground state of FeTe$_{2}$ bulk is confirmed to be nonmagnetic, while the magnetic responses of FeTe$_{2}$ observed at low temperature are suggested to be related to the magnetic Fe atoms on the crystal surfaces. Our work proposes a straightforward competing mechanism for determining ground-state magnetism of various localized-moment crystalline systems. |
| title | Nonmagnetic ground state of marcasite FeTe$_{2}$: The competition between crystal field splitting and on-site Coulomb repulsion |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2502.05422 |