Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes

Yu, Hsuan Ming; Banerjee, Amartya

doi:10.1016/j.jcp.2022.111023

Cited by 13 publications

(15 citation statements)

References 143 publications

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“…The computational time for ground-state calculations using local or semilocal exchange–correlation functionals scales with the cube of the number of atoms, while those employing Hartree–Fock or hybrid exchange scale with the fourth power. In view of these difficulties, two main approaches are likely to emerge as powerful tools for DFT analysis of the CISS effect in complex structures: (1) systematic first-principles methods that treat the helical symmetry more exactly − (and therefore employ only a minimal unit cell to represent the system being studied), and (2) efficient methods for computing exchange interactions , within such a symmetry-adapted framework.…”

Section: Chiral-induced Spin Selectivity: Recent Advancesmentioning

confidence: 99%

A Chirality-Based Quantum Leap

Aiello¹,

Abbas²,

Abendroth³

et al. 2022

ACS Nano

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119

126

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There is increasing interest in the study of chiral degrees of freedom occurring in matter and in electromagnetic fields. Opportunities in quantum sciences will likely exploit two main areas that are the focus of this Review: (1) recent observations of the chiral-induced spin selectivity (CISS) effect in chiral molecules and engineered nanomaterials and (2) rapidly evolving nanophotonic strategies designed to amplify chiral light–matter interactions. On the one hand, the CISS effect underpins the observation that charge transport through nanoscopic chiral structures favors a particular electronic spin orientation, resulting in large room-temperature spin polarizations. Observations of the CISS effect suggest opportunities for spin control and for the design and fabrication of room-temperature quantum devices from the bottom up, with atomic-scale precision and molecular modularity. On the other hand, chiral–optical effects that depend on both spin- and orbital-angular momentum of photons could offer key advantages in all-optical and quantum information technologies. In particular, amplification of these chiral light–matter interactions using rationally designed plasmonic and dielectric nanomaterials provide approaches to manipulate light intensity, polarization, and phase in confined nanoscale geometries. Any technology that relies on optimal charge transport, or optical control and readout, including quantum devices for logic, sensing, and storage, may benefit from chiral quantum properties. These properties can be theoretically and experimentally investigated from a quantum information perspective, which has not yet been fully developed. There are uncharted implications for the quantum sciences once chiral couplings can be engineered to control the storage, transduction, and manipulation of quantum information. This forward-looking Review provides a survey of the experimental and theoretical fundamentals of chiral-influenced quantum effects and presents a vision for their possible future roles in enabling room-temperature quantum technologies.

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Section: Chiral-induced Spin Selectivity: Recent Advancesmentioning

confidence: 99%

A Chirality-Based Quantum Leap

Aiello¹,

Abbas²,

Abendroth³

et al. 2022

ACS Nano

Self Cite

119

126

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“…Conventional CNTs can be metallic or semiconducting depending on whether they are armchair (all tubes metallic) or zigzag (tubes with cyclic group order N divisible by 3 are metallic), and the electronic band diagrams of these materials prominently feature Dirac points near the Fermi level. 99,100,104,129,165 In contrast, our simulations reveal all CKNTs to be metallic, with their electronic band diagrams prominently featuring dispersionless electronic states, or at bands, close to the Fermi level. Fig.…”

Section: Electronic Propertiesmentioning

confidence: 68%

“…These parameters were sufficient to produce accurate energies, forces and cell stresses for the pseudopotentials chosen. 99 We employed both Perdew–Wang 110 local density approximation (LDA) and Perdew–Burke–Ernzerhof (PBE) 111 generalized gradient approximation (GGA) exchange correlation functionals. At the end of the relaxation procedure, the atomic forces were typically of the order of 10 −5 Ha bohr −1 , while the cell stresses were of the order of 10 −8 Ha bohr −3 .…”

Section: Methodsmentioning

confidence: 99%

Carbon Kagome nanotubes—quasi-one-dimensional nanostructures with flat bands

Yu,

Sharma,

Agarwal

et al. 2024

RSC Adv.

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“…Electronic bands of carbon nanotubes were calculated earlier on the basis of simplified calculation schemes without geometry optimization: DFTB (method of density functional tight binding) [4] and LACW ( linear augmented cylindrical wave with the Slater local density functional) [15,16], DFT method in LDA (local electron density) approximation [17]. In [18][19][20][21] the DFT method is developed for studying spiral nanostructures, however, currently its applicability is limited by calculations of nanotubes and LDA approximation.…”

Section: Introductionmentioning

confidence: 99%

Quantum mechanical calculation of electronic band structure of helically periodic systems: a case of nanotubes and nanohelicenes

Porsev

Ėvarestov

2022

Physics of the Solid State

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A method for obtaining electronic bands in the helical Brillouin zone based on the results of high-level quantum mechanical calculations using the CRYSTAL17 software package is considered. Using the example of a carbon nanotube of chirality (4,1), the preference of helical Brillouin zone in comparison with the translational Brillouin zone is shown. For nanohelicene, a system which is helically periodic only, bands of electronic states were obtained corresponding to the structure closest to the energy minimum. In addition, the evolution of the electronic bands of nanohelicene depending on torsion distortions is presented. Keywords: line symmetry groups, electron bands, nanohelicene, carbon nanotube.

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Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes

Cited by 13 publications

References 143 publications

A Chirality-Based Quantum Leap

A Chirality-Based Quantum Leap

Carbon Kagome nanotubes—quasi-one-dimensional nanostructures with flat bands

Quantum mechanical calculation of electronic band structure of helically periodic systems: a case of nanotubes and nanohelicenes

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