We show that the electronic structure of the low-energy bands in the small angle-twisted bilayer graphene consists of a series of semi-metallic and topological phases. In particular we are able to prove, using an approximate low-energy particle-hole symmetry, that the gapped set of bands that exist around all magic angles have nontrivial topology stabilized by a magnetic symmetry, provided band gaps appearing at fillings of ±4 electrons per Moiré unit cell. The topological index is given as the winding number (a Z number) of the Wilson loop in the Moiré BZ. Furthermore, we also claim that, when the gapped bands are allowed to couple with higher energy bands, the Z index collapses to a stable Z2 index. The approximate, emergent particle-hole symmetry is essential to the topology of graphene: when strongly broken, non-topological phases can appear. Our paper underpins topology as the crucial ingredient to the description of low-energy graphene. We provide a 4-band short range tight-binding model whose 2 lower bands have the same topology, symmetry, and flatness as those of the twisted bilayer graphene, and which can be used as an effective low-energy model. We then perform large-scale (11000 atoms per unit cell, 40 days per k-point computing time) ab-initio calculations of a series of small angles, from 3 • to 1 • , which show a more complex and somewhat different evolution of the symmetry of the low-energy bands than that of the theoretical Moiré model, but which confirms the topological nature of the system.

Weyl semimetals are crystalline solids that host emergent relativistic Weyl fermions and have characteristic surface Fermi-arcs in their electronic structure. Weyl semimetals with broken time reversal symmetry are difficult to identify unambiguously. In this work, using angle-resolved photoemission spectroscopy, we visualized the electronic structure of the ferromagnetic crystal Co3Sn2S2 and discovered its characteristic surface Fermi-arcs and linear bulk band dispersions across the Weyl points. These results establish Co3Sn2S2 as a magnetic Weyl semimetal that may serve as a platform for realizing phenomena such as chiral magnetic effects, unusually large anomalous Hall effect and quantum anomalous Hall effect.

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Metal–organic frameworks (MOFs) have so far been highlighted for their potential roles in catalysis, gas storage and separation. However, the realization of high electrical conductivity (>10−3 S cm−1) and magnetic ordering in MOFs will afford them new functions for spintronics, which remains relatively unexplored. Here, we demonstrate the synthesis of a two-dimensional MOF by solvothermal methods using perthiolated coronene as a ligand and planar iron-bis(dithiolene) as linkages enabling a full π-d conjugation. This 2D MOF exhibits a high electrical conductivity of ~10 S cm−1 at 300 K, which decreases upon cooling, suggesting a typical semiconductor nature. Magnetization and 57Fe Mössbauer experiments reveal the evolution of ferromagnetism within nanoscale magnetic clusters below 20 K, thus evidencing exchange interactions between the intermediate spin S = 3/2 iron(III) centers via the delocalized π electrons. Our results illustrate that conjugated 2D MOFs have potential as ferromagnetic semiconductors for application in spintronics.

Very recently, the half-metallic compound Co3Sn2S2 was predicted to be a magnetic WSM with Weyl points only 60 meV above the Fermi level (EF ). Owing to the low charge carrier density and large Berry curvature induced, Co3Sn2S2 possesses both a large anomalous Hall conductivity (AHC) and a large anomalous Hall angle (AHA), which provide strong evidence for the existence of Weyl points in Co3Sn2S2. In this work, we theoretically studied the surface topological feature of Co3Sn2S2 and its counterpart Co3Sn2Se2. By cleaving the sample at the weak Sn-S/Se bonds, one can achieve two different surfaces terminated with Sn and S/Se atoms, respectively. The resulting Fermi arc related states can range from the energy of the Weyl points to EF -0.1 eV in the Sn-terminated surface. Therefore, it should be possible to observe the Fermi arcs in angle-resolved photoemission spectroscopy (ARPES) measurements. Furthermore, in order to simulate quasiparticle interference (QPI) in scanning tunneling microscopy (STM) measurements, we also calculated the joint density of states (JDOS), which revealed that the QPI patterns arising from Fermi arc related scatterings are clearly visible for both terminals. This work would be helpful for a comprehensive understanding of the topological properties of these two magnetic WSMs and further ARPES and STM measurements. arXiv:1801.00136v2 [cond-mat.mtrl-sci]

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The band inversion in topological phase matters bring exotic physical properties such as the topologically protected surface states (TSS). They strongly influence the surface electronic structures of the materials and could serve as a good platform to gain insight into the surface reactions. Here we synthesized high-quality bulk single crystals of Co3Sn2S2 that naturally hosts the band structure of a topological semimetal. This guarantees the existence of robust TSS from the Co atoms. Co3Sn2S2 crystals expose their Kagome lattice that constructed by Co atoms and have high electrical conductivity. They serves as catalytic centers for oxygen evolution process (OER), making bonding and electron transfer more efficient due to the partially filled orbital. The bulk single crystal exhibits outstanding OER catalytic performance, although the surface area is much smaller than that of Co-based nanostructured catalysts. Our findings emphasize the importance of tailoring TSS for the rational design of high-activity electrocatalysts.

The Fenna-Matthews-Oslon (FMO) light harvesting pigment-protein complex in green sulfur bacteria transfers the excitation energy from absorbed sunlight to the reaction center with almost 100% quantum efficiency. The protein-pigment coupling (part of the environmental effects) is believed to play an important role in determining excitation energy transfer pathways. To study the effect of environment on the electronic transitions in the FMO complex, especially by taking into account the newly discovered eighth extra pigment, we have employed hybrid quantum-mechanics/molecular-mechanics (QM/MM) methods in combination with molecular dynamics (MD) simulations. The averaged site energies of individual pigments are calculated using the semiempirical ZINDO/S-CIS method considering the protein residues as atomic point charges along the MD trajectories. The exciton energies are calculated from the site energies and excitonic couplings based on MD simulations. The new eighth pigment displays the largest site energy and contributes mainly to the highest exciton level, which may facilitate transfer of excitation energies from the baseplate to the reaction center. Further, the multimode Brownian oscillator (MBO) model is used to fit the linear absorption spectra of the FMO complex, validating the exciton energies obtained from the QM/MM calculations. Our results indicate that the QM/MM method combined with MD simulations is a powerful tool to model the environmental effects on electronic transitions of light harvesting antenna complexes.