Analysis of structural, optical, electronic and transport properties in undoped, hydrogenated, doped and rotated pentahexoctite systems

Ferreira, D.F.S.; Moreira, M.M.; Silva, A.S.; Madureira, L.M.P.; Beirão, A.T.M.; Miranda, I.R.S.; Silva, C.A.B.; Caramori, Giovanni F.; Nero, Jordan Del

doi:10.1016/j.physe.2022.115468

Cited by 2 publications

(2 citation statements)

References 52 publications

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“…Pentahexoctite, a theoretically predicted all-carbon planar material with pentagonal, hexagonal, and octagonal carbon rings, has been investigated for various properties including electronic, mechanical, optical, and charge transport properties. − However, many intriguing properties of pentahexoctite remain unexplored. One interesting feature is that pentahexoctite exhibits a nearly flat band around the Fermi level .…”

Section: Introductionmentioning

confidence: 99%

DFT + U + V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms

Kim

2024

ACS Appl. Nano Mater.

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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.

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Section: Introductionmentioning

confidence: 99%

DFT + U + V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms

Kim

2024

ACS Appl. Nano Mater.

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“…[14][15][16] Pentahexoctite, a theoretically predicted all-carbon planar material with pentagonal, hexagonal, and octagonal carbon rings, 20 has been investigated for various properties including electronic, mechanical, optical, and charge transport properties. [21][22][23][24] However, many intriguing properties of pentahexoctite remain unexplored. One interesting feature is that pentahexoctite exhibits a nearly flat band around the Fermi level.…”

Section: Introductionmentioning

confidence: 99%

A Study on the Residential Environment Polarization and Characteristics in Seoul

Kim¹,

Han²,

Ro³

2020

Resid Environ Inst Korea

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We establish trace and extension theorems for evolutionary equations with the Caputo fractional derivatives in (weighted) Lp spaces. To achieve this, we identify weighted Sobolev and Besov spaces with mixed norms that accommodate solution spaces and their initial values well-suited for equations involving time-fractional derivatives. Our analysis encompasses both time-fractional sub-diffusion and super-diffusion equations. We also provide observations on the initial behavior of solutions to time-fractional equations.

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Analysis of structural, optical, electronic and transport properties in undoped, hydrogenated, doped and rotated pentahexoctite systems

Cited by 2 publications

References 52 publications

DFT + U + V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms

DFT + U + V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms

A Study on the Residential Environment Polarization and Characteristics in Seoul

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