Potential for exciton condensation in a highly conductive amorphous polymer

Schouten, Anna O.; Klevens, Jordan E.; Sager, LeeAnn M.; Xie, Jiaze; Anderson, John S.; Mazziotti, David A.

doi:10.1103/physrevmaterials.7.045001

Cited by 4 publications

(3 citation statements)

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“…Such bands have localized electronic density and can be the hotbed for studying many correlated Fermionic behavior as has been seen in a correlated Mott insulator under moderate occupancy 62–65 or even a superconducting phase at low occupancy 63,66,67 . Another potential correlated phenomenon that can be realized in poly‐bi‐[8]‐annulenylene is the exciton condensation which has been recently predicted in a highly amorphous nickel tetrathiafulvalene‐tetrathiolate polymer 68 . Particular emphasis should be given to the proposed polymer: poly‐bi‐[8]‐annulenylene, as this polymer could serve as a platform to undertake various studies involving the interplay of topology, flat bands, and exciton condensation phenomena.…”

Section: Resultsmentioning

confidence: 97%

“…63,66,67 Another potential correlated phenomenon that can be realized in poly-bi-[8]-annulenylene is the exciton condensation which has been recently predicted in a highly amorphous nickel tetrathiafulvalene-tetrathiolate polymer. 68 Particular emphasis should be given to the proposed polymer: poly-bi-[8]-annulenylene, as this polymer could serve as a platform to undertake various studies involving the interplay of topology, flat bands, and exciton condensation phenomena. This is beyond the scope of the present study;…”

Section: Magnetix Flux Through 1d Poly-bi-[8]-annulenylenementioning

confidence: 99%

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Foray into the topology of poly‐bi‐[8]‐annulenylene

Muruganandam,

Sajjan,

Kais

2023

Natural Sciences

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Analyzing phase transitions using the inherent geometrical attributes of a system has garnered enormous interest over the past few decades. The usual candidate often used for investigation is graphene—the most celebrated material among the family of tri‐coordinated graphed lattices. We show in this report that other inhabitants of the family demonstrate equally admirable structural and functional properties that at its core are controlled by their topology. Two interesting members of the family are cyclooctatrene (COT) and COT‐based polymer: poly‐bi‐[8]‐annulenylene, both in one and two dimensions that have been investigated by polymer chemists over a period of 50 years for its possible application in batteries exploiting its conducting properties. A single COT unit is demonstrated herein to exhibit topological solitons at sites of a broken bond similar to an open one‐dimensional Su–Schrieffer–Heeger (SSH) chain. We observe that poly‐bi‐[8]‐annulenylene in one dimension mimics two coupled SSH chains in the weak coupling limit, thereby showing the presence of topological edge modes. In the strong coupling limit, we investigate the different parameter values of our system for which we observe zero‐energy modes. Further, the application of an external magnetic field and its effects on the band flattening of the energy bands has also been studied. In two dimensions, poly‐bi‐[8]‐annulenylene forms a square‐octagon lattice which upon breaking time‐reversal symmetry goes into a topological phase forming noise‐resilient edge modes. We hope our analysis would pave the way for synthesizing such topological materials and exploiting their properties for promising applications in optoelectronics, photovoltaics, and renewable energy sources.Key Points We show in this paper tri‐coordinated lattice systems: cylooctatrene (COT) and COT‐based polymer: poly‐bi‐[8]‐annulenylene exhibit exotic topological properties. Flat bands are generated upon application of tailored magnetic flux for poly‐bi‐[8]‐annulenylene in one dimension. Insights from this paper open the possibility of using these polymers as an experimental ground to observe many flat‐band and topology‐related phenomena.

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Section: Resultsmentioning

confidence: 97%

Section: Magnetix Flux Through 1d Poly-bi-[8]-annulenylenementioning

confidence: 99%

Foray into the topology of poly‐bi‐[8]‐annulenylene

Muruganandam,

Sajjan,

Kais

2023

Natural Sciences

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“…Li, Liebenthal, and DePrince 57 showed that the application of full 3POS improves the energetics for the 2‐ and 3‐dimensional H 10 structures, but errors on the order of 20–30 mE h were still observed. Aside from these model systems, Mazziotti and coworkers have applied v2RDM methods to a number of interesting systems, including conductive polymers, 98 nitrogonese cofactor, 99 cadmium telluride polymers, 100 and manganese porphyrin complexes 101 …”

Section: Numerical Applicationsmentioning

confidence: 99%

Variational determination of the two‐electron reduced density matrix: A tutorial review

Eugene DePrince

2024

WIREs Comput Mol Sci

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The two‐electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many‐electron system. The variational 2RDM (v2RDM) approach seeks to determine the 2RDM directly, without knowledge of the wave function, by minimizing this energy with respect to variations in the elements of the 2RDM, while also enforcing known N‐representability conditions. In this tutorial review, we provide an overview of the theoretical underpinnings of the v2RDM approach and the N‐representability constraints that are typically applied to the 2RDM. We also discuss the semidefinite programming (SDP) techniques used in v2RDM computations and provide enough Python code to develop a working v2RDM code that interfaces to the libSDP library of SDP solvers.This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

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