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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2401.14035 |
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| _version_ | 1866917574425444352 |
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| author | Subhan, Fazle Gao, Chuanhao Ali, Luqman Zhou, Yanguang Qin, Zhenzhen Qin, Guangzhao |
| author_facet | Subhan, Fazle Gao, Chuanhao Ali, Luqman Zhou, Yanguang Qin, Zhenzhen Qin, Guangzhao |
| contents | Due to the low dimensionality in the quantization of the electronic states and degree of freedom for device modulation, two-dimensional (2D) ferromagnetism plays a critical role in lots of fields. In this study, we perform first-principles calculation to investigate the ising ferromagnetism and half-metallicity of kagome V$_2$O$_3$ monolayer. Based on the calculations using different functional, it is found that GGA-PBE gives a half-metallic band gap while the GGA+U gives a semiconductor narrow band gap (~1.1 meV), which shows quasi-half metallic nature. By studying the magnetic properties with LDA, GGA-PBE, and GGA+U, we get a robust ferromagnetic ground state, where the giant perpendicular magnetic anisotropy energy of ~0.544 meV is achieved by applying the spin-orbit coupling (SOC) with GGA+U. Furthermore, by exploring the orbital contribution to the electronic bands and the magnetic crystalline anisotropy, it is uncovered that the 3d (V) orbitals contribute to the out-of-plane. The electronic band structure shows two flat bands (F1 and F2) and Dirac points (D1 and D2) which further confirm that kagome V$_2$O$_3$ ML can also be used for topological properties. Besides, the Curie temperature of the V$_2$O$_3$ ML is calculated to be 640 K by Metropolis Monte Carlo (MC) simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_14035 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A promising candidate for ising ferromagnetism of two-dimensional kagome V$_2$O$_3$ honeycomb monolayer Subhan, Fazle Gao, Chuanhao Ali, Luqman Zhou, Yanguang Qin, Zhenzhen Qin, Guangzhao Materials Science Due to the low dimensionality in the quantization of the electronic states and degree of freedom for device modulation, two-dimensional (2D) ferromagnetism plays a critical role in lots of fields. In this study, we perform first-principles calculation to investigate the ising ferromagnetism and half-metallicity of kagome V$_2$O$_3$ monolayer. Based on the calculations using different functional, it is found that GGA-PBE gives a half-metallic band gap while the GGA+U gives a semiconductor narrow band gap (~1.1 meV), which shows quasi-half metallic nature. By studying the magnetic properties with LDA, GGA-PBE, and GGA+U, we get a robust ferromagnetic ground state, where the giant perpendicular magnetic anisotropy energy of ~0.544 meV is achieved by applying the spin-orbit coupling (SOC) with GGA+U. Furthermore, by exploring the orbital contribution to the electronic bands and the magnetic crystalline anisotropy, it is uncovered that the 3d (V) orbitals contribute to the out-of-plane. The electronic band structure shows two flat bands (F1 and F2) and Dirac points (D1 and D2) which further confirm that kagome V$_2$O$_3$ ML can also be used for topological properties. Besides, the Curie temperature of the V$_2$O$_3$ ML is calculated to be 640 K by Metropolis Monte Carlo (MC) simulations. |
| title | A promising candidate for ising ferromagnetism of two-dimensional kagome V$_2$O$_3$ honeycomb monolayer |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.14035 |