arXiv subjects

Yue-Fei Hou

Publications and source records attributed to Yue-Fei Hou.

3 recordsLinked to original sources

arXiv2026

Nonmagnetic-magnetic Transitions in Rutile RuO2

Rutile RuO$_2$ has recently attracted great interest, as its magnetic ground state remains controversial. Experimental studies have reported either nonmagnetic (NM) or altermagnetic (AM) ground states in different crystalline samples of RuO$_2$, highlighting the need for a reasonable explanation to resolve this contradiction. In this study, density functional theory calculations are performed to reveal the correlation-sensitive and strain-dependent magnetism of bulk RuO$_2$. On one hand, multiple AM phases with different magnitudes of the spin magnetic moment are identified in the Hubbard parameter space for RuO$_2$. On the other hand, when appropriate strains that significantly change the crystal cell volume are applied, the ground state of RuO$_2$ can undergo transitions between the NM state (with no spin splitting) and the magnetic states (with spin splitting in the band structure). These findings not only demonstrate intriguing physics in 4\textit{\textit{d}}-electron-correlated RuO$_2$, but also retain its potential for spintronic applications.

cond-mat.mtrl-sci↗

arXiv2025

Nonmagnetic ground state of marcasite FeTe$_{2}$: The competition between crystal field splitting and on-site Coulomb repulsion

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.

cond-mat.str-el↗

arXiv2024

Magnetic ground state of monolayer CeI$_{2}$: occupation matrix control and DFT+U calculations

The magnetic ground state is crucial for the applications of the two-dimension magnets as it decides fundamental magnetic properties of the material, such as magnetic order, magnetic transition temperature, and low-energy excitation of the spin waves. However, the simulations for magnetism of local-electron systems are challenging due to the existence of metastable states. In this study, occupation matrix control (OMC) and density functional theory plus Hubbard $U$ calculations are applied to investigate the magnetic ground state of monolayer CeI$_{2}$. Following the predicted ferromagnetic (FM) order, the FM ground state and the FM metastable states are identified and found to have different values of the magnetic parameters. Based on the calculated magnetic parameters of the FM ground state, the Curie temperature is estimated to be $128$ K for monolayer CeI$_{2}$. When spin-orbit coupling (SOC) is considered, the FM ground state is further confirmed to contain both off-plane and in-plane components of magnetization. SOC is shown to be essential for reasonably describing not only magnetic anisotropy but also local electronic orbital state of monolayer CeI$_{2}$.

cond-mat.mtrl-sci↗