DFT+U+V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms
Fuente:
arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866929363592675328 |
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| author | Kim, Sejoong |
| author_facet | Kim, Sejoong |
| contents | In this work, we investigate the electronic and magnetic properties of single-layer pentahexoctite, a two-dimensional carbon allotrope patterned by pentagons, hexagons, and octagons. Using density functional theory (DFT) calculations incorporating on-site and intersite Coulomb interactions, we find that type-II Dirac Fermions are formed by a nearly flat band intersecting with a dispersive band at the Fermi level. We further examine the physical origin of nearly flat bands of pentahexoctite. Constructing ab initio tight-binding Hamiltonian based on Wannier functions, we reveal that nearly flat bands of pentahexoctite originate from quantum-mechanical destructive interference. Remarkably, our DFT calculations including extended Hubbard interactions show that hole doping induces a ferrimagnetic phase transition driven by the enhanced density of states in the nearly flat band. This finding highlights that monolayer pentahexoctite is a promising candidate for pristine all-carbon magnetic materials to serve as a platform for future magnetic and spintronic devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_18683 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | DFT+U+V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms Kim, Sejoong Mesoscale and Nanoscale Physics Materials Science In this work, we investigate the electronic and magnetic properties of single-layer pentahexoctite, a two-dimensional carbon allotrope patterned by pentagons, hexagons, and octagons. Using density functional theory (DFT) calculations incorporating on-site and intersite Coulomb interactions, we find that type-II Dirac Fermions are formed by a nearly flat band intersecting with a dispersive band at the Fermi level. We further examine the physical origin of nearly flat bands of pentahexoctite. Constructing ab initio tight-binding Hamiltonian based on Wannier functions, we reveal that nearly flat bands of pentahexoctite originate from quantum-mechanical destructive interference. Remarkably, our DFT calculations including extended Hubbard interactions show that hole doping induces a ferrimagnetic phase transition driven by the enhanced density of states in the nearly flat band. This finding highlights that monolayer pentahexoctite is a promising candidate for pristine all-carbon magnetic materials to serve as a platform for future magnetic and spintronic devices. |
| title | DFT+U+V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2405.18683 |