First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks

Yamada, Masahiko; Soejima, Tomohiro; Tsuji, Naoto; Hirai, Daisuke; Dincă, Mircea; Aoki, Hideo

doi:10.1103/physrevb.94.081102

Cited by 87 publications

(68 citation statements)

References 53 publications

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“…Here, the appearance of a ferromagnetic phase, mediated by the unpaired Mn-3d electrons, breaks the time-reversal symmetry of the original (NiC 4 S 4 ) 3 system. Further QAH state has also been predicted in 2D lattices of (i) trans-Au-THTAP, where the ferromagnetism arise due to a half-filled flat band [5] ; and (ii) triphenilmanganese (MnC 4 H 5 ) 3 [6], where ferromagnetically coupled Mn atoms are connected by benzene rings forming a honeycomb lattice. By keeping the same honeycomb structure of the benzene host, and substituting Mn with Pb atoms (triphenil-manganese→triphenil-lead), it has been predicted a non-magnetic ground state, where the spin-orbit coupling (SOC) promotes the QSH phase in (PbC 4 H 5 ) 3 [1].…”

Section: Introductionmentioning

confidence: 85%

Tuning the topological states in metal-organic bilayers

2017

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We have investigated the energetic stability and the electronic properties of metal-organic topological insulators bilayers (BLs), (MC4S4)3-BL, with M=Ni and Pt, using first-principles calculations and tight-binding model. Our findings show that (MC4S4)3-BL is an appealing platform to perform electronic band structure engineering, based on the topologically protected chiral edge states. The energetic stability of the BLs is ruled by van der Waals interactions; being the AA stacking the energetically most stable one. The electronic band structure is characterized by a combination of bonding and anti-bonding kagome band sets (KBSs), revealing that (NiC4S4)3-BL presents a Z2-metallic phase, whereas (PtC4S4)3-BL may present both Z2-metallic phase or quantum spin Hall phase. Those non-trivial topological states were confirmed by the formation of chiral edge states in (MC4S4)3-BL nanoribbons. We show that the localization of the edge states can be controlled with a normal external electric field, breaking the mirror symmetry. Hence, the sign of electric field selects in which layer each set of edge states are located. Such a control on the (layer) localization, of the topological edge states, bring us an additional and interesting degree of freedom to control the transport properties in layered metal-organic topological insulator.

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Section: Introductionmentioning

confidence: 85%

Tuning the topological states in metal-organic bilayers

2017

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“…[65] Although the existence of such states has already been confirmed for limited numbers of inorganic compounds and artificial metamaterials, [66] no experimental data exists for organic, and especially, metal-organic materials. [67][68][69][70][71] These states should originate from electrons filling the hybridized bands of metal ions and molecular orbitals of the ligands. [67][68][69][70][71] These states should originate from electrons filling the hybridized bands of metal ions and molecular orbitals of the ligands.…”

Section: Topological Insulatorsmentioning

confidence: 99%

Metal–Organic Frameworks in Modern Physics: Highlights and Perspectives

et al. 2019

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Owing to the synergistic combination of a hybrid organic–inorganic nature and a chemically active porous structure, metal–organic frameworks have emerged as a new class of crystalline materials. The current trend in the chemical industry is to utilize such crystals as flexible hosting elements for applications as diverse as gas and energy storage, filtration, catalysis, and sensing. From the physical point of view, metal–organic frameworks are considered molecular crystals with hierarchical structures providing the structure‐related physical properties crucial for future applications of energy transfer, data processing and storage, high‐energy physics, and light manipulation. Here, the perspectives of metal–organic frameworks as a new family of functional materials in modern physics are discussed: from porous metals and superconductors, topological insulators, and classical and quantum memory elements, to optical superstructures, materials for particle physics, and even molecular scale mechanical metamaterials. Based on complementary properties of crystallinity, softness, organic–inorganic nature, and complex hierarchy, a description of how such artificial materials have extended their impact on applied physics to become the mainstream in material science is offered.

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“…The spectrum consists of a linear Dirac cone (if it is not gapped) at each Dirac point with an additional dispersionless flat band cutting through the Dirac point. The nontrivial topology emerges due to this flat band [48][49][50][51][52][53] and results in unusual interaction effects [43,[54][55][56][57][58][59]. The parameter α describes the hopping amplitudes between the additional atom in the honeycomb and the two topologically inequivalent sites.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear optical response of the α−T3 model due to the nontrivial topology of the band dispersion

Chen

Zuber

et al. 2019

Phys. Rev. B

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2019). Nonlinear optical response of the alpha-T-3 model due to the nontrivial topology of the band dispersion. Physical Review B, 100 (3), 035440-1-035440-16. Nonlinear optical response of the alpha-T-3 model due to the nontrivial topology of the band dispersion AbstractWe study the electronic contribution to the nonlinear optical response of the α-T3 model. This model is an interpolation between a graphene (α = 0) and dice (α = 1) lattice. Using a second-quantized formalism, we calculate the first-and third-order responses for a range of α and chemical potential values as well as considering a band gap in the first-order case. Conductivity quantization is observed for the first-order, while higher-order harmonic generation is observed in the third-order response with the chemical potential determining which applied field frequencies both quantization and harmonic generation occur at. We observe a range of experimentally accessible critical fields between 102-106 V/m with dynamics depending on α, μ, and the applied field frequency. Our results suggest an α-T3-like lattice could be an ideal candidate for use in terahertz devices.We study the electronic contribution to the nonlinear optical response of the α-T 3 model. This model is an interpolation between a graphene (α = 0) and dice (α = 1) lattice. Using a second-quantized formalism, we calculate the first-and third-order responses for a range of α and chemical potential values as well as considering a band gap in the first-order case. Conductivity quantization is observed for the first-order, while higher-order harmonic generation is observed in the third-order response with the chemical potential determining which applied field frequencies both quantization and harmonic generation occur at. We observe a range of experimentally accessible critical fields between 10 2 -10 6 V/m with dynamics depending on α, μ, and the applied field frequency. Our results suggest an α-T 3 -like lattice could be an ideal candidate for use in terahertz devices.

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First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks

Cited by 87 publications

References 53 publications

Tuning the topological states in metal-organic bilayers

Tuning the topological states in metal-organic bilayers

Metal–Organic Frameworks in Modern Physics: Highlights and Perspectives

Nonlinear optical response of the α−T3 model due to the nontrivial topology of the band dispersion

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