Search

We study the parton construction of chiral spin liquids (CSLs) using projected Gaussian fermionic entangled pair states (GfPEPSs). First, we show that GfPEPSs can represent generic spinless Chern insulators faithfully with finite bond dimensions. Then, by applying the Gutzwiller projection to a bi-layer GfPEPSs, spin-1/2 Abelian and non-Abelian CSLs are obtained for Chern number $C=1$ and $C=2$, respectively. As a consequence of the topological obstruction for GfPEPSs, very weak Gossamer tails are observed in the correlation functions of the fermionic projected entangled pair state (PEPS) ansatze, suggesting that the no-go theorem for chiral PEPS is universal but does not bring any practical limitation. Remarkably, without fine tuning, all topological sectors can be constructed showing the expected number of chiral branches in the respective entanglement spectra, providing a sharp improvement with respect to the known bosonic PEPS approach.

(2+1)-D chiral topological phases are often identified by studying low-lying entanglement spectra (ES) of their wavefunctions on long cylinders of finite circumference. For chiral topological states that possess global $\mathrm{SU}(3)$ symmetry, we can now understand, as shown in this work, the nature of the topological phase from the study of the splittings of degeneracies in the finite-size ES, at a given momentum, solely from the perspective of conformal field theory (CFT). This is a finer diagnostic than Li-Haldane "state-counting", extending the approach of PRB 106, 035138 (2022) by two of the authors. We contrast ES of such chiral topological states with those of a non-chiral PEPS (Kure\v{c}i\'c, Sterdyniak, and Schuch [PRB 99, 045116 (2019)]) also possessing $\mathrm{SU}(3)$ symmetry. That latter PEPS has the same discrete symmetry as the chiral PEPS: strong breaking of separate time-reversal and reflection symmetries, with invariance under the product of these two operations. However, the full analysis of the topological sectors of the ES of the latter PEPS in prior work [arXiv:2207.03246] shows lack of chirality, as would be manifested, e.g., by a vanishing chiral central charge. In the present work, we identify a distinct indicator and hallmark of chirality in the ES: the splittings of conjugate irreps. We prove that in the ES of the chiral states conjugate irreps are exactly degenerate, because the operators [related to the cubic Casimir invariant of $\mathrm{SU}(3)$] that would split them are forbidden. By contrast, in the ES of non-chiral states, conjugate splittings are demonstrably non-vanishing. Such a diagnostic significantly simplifies identification of non-chirality in low-energy finite-size ES for $\mathrm{SU}(3)$-symmetric topological states., Comment: 49 pages, 14 figures, 8 tables

Recently topogical excitons have attracted much attention. However, studies on the topological properties of excitons in one dimension are still rare. Here we have computed the Zak phase for a generic one-dimensional dimerised excitonic model. Tuning relevant hopping parameters gives rise to a rich spectrum of physics, including non-trivial topological phase in uniform chain unlike the conventional Su-Shcrieffer-Heeger model, topologically nontrivial flat bands, and exotic fractional phase. a new concept of ``composite chiral site" was developed to interpret the Zak phase of $\pi$ in our calculations. Our finite-chain calculations substantiate topological edge states, providing more information about their characteristics. Most importantly, in the first time, a topological phase transition assisted by the Dexter electron exchange process has been found., Comment: 9 pages, 5 figures, 1 table

Here we have performed detailed first principles calculations for the electronic structure and magnetic properties of Ba$_6$Cr$_2$S$_{10}$ to study the origin of the anti-ferromagnetic exchange interaction between spins on Cr ions for the spin-chain compound Ba$_6$Cr$_2$S$_{10}$ synthesised recently. Most importantly, we have found the co-existence of a charge density wave phase along one line and an anti-ferromagnetic spin chain along another. The dimerization of sulfur atoms loosely bonded with Ba atoms drives the system into an insulating state owing to the formation of charge density wave. Meanwhile, the small size of the effective Hubbard $U$ parameter ($\sim 0.5$ eV) due to electrostatic screening mainly accounts for the anti-ferromagnetic ground state. This co-existence equips us with a platform to tune the charge and spin degrees of freedom independently. Moreover, there exists a next-nearest-neighbouring anti-ferromagnetic interaction along the chain, which could bring forward spin frustration and hence quantum spin liquid., Comment: 7 pages, 6 figures, 1 table

Water absorption and dissociation processes on pristine low-index TiO$_2$ interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine learning potentials that are simultaneously applicable to various TiO$_2$ surfaces, based on three density-functional-theory approximations. We compute the water dissociation free energies on seven pristine TiO$_2$ surfaces, and predict that anatase (100), anatase (110), rutile (001), and rutile (011) surfaces favor water dissociation, anatase (101) and rutile (100) surfaces have mostly molecular absorption, while the calculated dissociation fraction on rutile (110) surface may depend on the density functional assumed. Moreover, using an automated algorithm, we reveal that these surfaces follow different types of atomistic mechanisms for proton transfer and water dissociation: one-step, two-step, or both. Our finding thus demonstrates that the different pristine TiO$_2$ surfaces react with water in distinct ways, and cannot be represented using just the low-energy anatase (101) and rutile (110) surfaces.

Localization due to disorder has been one of the most intriguing theoretical concepts evolved in condensed matter. Here, we expand the theory of localization by considering two types of disorder at the same time, namely the original Anderson's disorder and the structural defect disorder, which has been suggested to be a key component in recently discovered two-dimensional amorphous materials. While increasing the degree of both disorders could induce localization of wavefunction in real space, we find that a small degree of structural defect disorder can significantly enhance the localization. As the degree of structural defect disorder increases, localized states quickly appear within the extended phase to enter a broad crossover region with mixed phases. Full localization occurs when structural defect disorder reaches about 10 percent, even without considering the Anderson type disorder. Our theoretical model provides a comprehensive understanding of localization in two-dimensional amorphous materials and highlights the promising tunability of their transport properties.

Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full configuration interaction quantum Monte Carlo method and the density-matrix functional embedding theory, to achieve unprecedented accuracy in describing the many-body quantum states of nitrogen vacancy (NV) centers in diamond. More than 30 electrons and 130 molecular orbitals are correlated, which reveals the multi-configurational wavefunction of the many-body quantum states in diamond. The multi-configurational description explains puzzling experimental measurements in intersystem crossing and charge state transition in NV centers in diamond. The calculations not only reproduce the available experimental measurements of the energy gaps between quantum states but also provide new benchmarks for states that are still subject to considerable uncertainty. This study highlights the importance of multi-configurational wavefunction in the many-body quantum states in solids.

We study a $\mathbb{Z}_3$ Kitaev model on the honeycomb lattice with nearest neighbor interactions. Based on matrix product state simulations and symmetry considerations, we find evidence that, with ferromagnetic isotropic couplings, the model realizes a chiral spin liquid, characterized by a possible $\mathrm{U}(1)_{12}$ chiral topological order. This is supported by simulations on both cylinder and strip geometries. On infinitely long cylinders with various widths, scaling analysis of entanglement entropy and maximal correlation length suggests that the model has a gapped 2D bulk. The topological entanglement entropy is extracted and found to be in agreement with the $\mathrm{U}(1)_{12}$ topological order. On infinitely long strips with moderate widths, we find the model is critical with a central charge consistent with the chiral edge theory of the $\mathrm{U}(1)_{12}$ topological phase. We conclude by discussing several open questions., Comment: v2: title changed, results significantly revised. v3: published version