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The quantum spin liquid states as a natural ground state of the Kitaev model has led to a quest for new materials candidates hosting Kitaev physics. Yet, there are very few material candidates in this category. Using a combination of $ab$ $initio$ and model Hamiltonian methods, we propose that Ruddlesden-Popper compound Sr$_4$RhO$_6$ belongs to this category. With a tight-binding model and exact diagonalization approach, we show that despite substantial trigonal-like distortion, the electronic and magnetic properties of Sr$_4$RhO$_6$ can be well described in terms of pseudo-spin = 1/2 states. Magnetic interactions among pseudo-spins, estimated using the second-order perturbation method are highly bond-dependent anisotropic in nature with two particularly noticeable features, antiferromagnetic Kitaev and Dzyaloshinskii-Moriya interactions. The gaped spin-wave spectra of Sr$_4$RhO$_6$ obtained with linear spin-wave theory is consistent with the underlying magnetic frustration. Additional analysis of the role of individual or a particular combination of magnetic interactions reveals that the spin-wave spectra of Sr$_4$RhO$_6$ is a combined effect of the highly anisotropic interactions and a relatively simpler minimal model may not be plausible in the current case. The crucial insights about coupling between the local structural features and magnetic properties of Sr$_4$RhO$_6$ obtained in this study may be helpful for future studies belonging to this class.

In the quest for materials hosting Kitaev spin liquids, much of the efforts have been focused on the fourth- and fifth-row transition metal compounds, which are spin-orbit coupling assisted Mott insulators. Here, we study the structural and magnetic properties of 3$d$ transition metal oxides, Na$_2$Co$_2$TeO$_6$ and Na$_3$Co$_2$SbO$_6$. The partial occupancy of sodium in former compound is addressed using a cluster expansion, and a honeycomb lattice of sodiums is found to be energetically favored. Starting from the \textit{ab initio} band structures, a many-body second order perturbation theory leads to a pseudospin-$\frac{1}{2}$ Hamiltonian with estimated magnetic interactions. We show that the experimentally observed zigzag magnetic state is stabilized only when the first neighbor Kitaev coupling dominates over the Heisenberg term, both of which are highly suppressed due to presence of $e_g$ orbitals. A third neighbor Heisenberg interaction is found dominant in both these compounds. We also present a phase diagram for Na$_2$Co$_2$TeO$_6$ by varying the electron-electron and spin-orbit interactions. The computed spin excitation spectra are found to capture essential features of recent experimental magnon spectrum, lending support to our results.

Antiferromagnetic topological insulators harbor topological in-gap surface states protected by an anti-unitary $S$ symmetry, which is broken by the inevitable presence of domain walls. Whether an antiferromagnetic topological insulator with domain walls is gapless and metallic on its topological surfaces remains to be elucidated. We show that a single non-statistical index characterizing the magnetic order of domain wall-decorated antiferromagnetic topological insulator, referred to as the Ising moment, determines the topological surface gap, which can be zero even when the $S$ symmetry is manifestly broken. In the thermodynamic limit, the topological surface states tend to be gapless when magnetic fluctuation is bounded. In this case, the Lyapunov exponent of the surface transfer matrix reveals a surface delocalization transition near the zero energy due to a crossover from orthogonal to chiral orthogonal symmetry class. Spectroscopic and transport measurements on the surface states will reveal the critical behavior of the transition, which in return bears on the nature of antiferromagnetic domains walls.

The recently discovered Kagome family ${\mathrm{AV}}_3{\mathrm{Sb}}_5$ (A = K, Rb, Cs) exhibits rich physical phenomena, including non-trivial topological electronic structure, giant anomalous Hall effect, charge density waves (CDW) and superconductivity. Notably, CDW in ${\mathrm{AV}}_3{\mathrm{Sb}}_5$ is evidenced to intertwine with its superconductivity and topology, but its nature remains elusive. Here, we combine x-ray scattering experiments and density-functional theory calculations to investigate the CDWs in ${\mathrm{CsV}}_3{\mathrm{Sb}}_5$ and demonstrate the coexistence of 2 $\times$ 2 $\times$ 2 and 2 $\times$ 2 $\times$ 4 CDW stacking phases. Competition between these CDW phases is revealed by tracking the temperature evolution of CDW intensities, which also manifests in different transition temperatures during warming- and cooling measurements. We also identify a meta-stable quenched state of ${\mathrm{CsV}}_3{\mathrm{Sb}}_5$ after fast-cooling process. Our study demonstrates the coexistence of competing CDW stacking in ${\mathrm{CsV}}_3{\mathrm{Sb}}_5$, offering new insights in understanding the novel properties of this system., Comment: 6 pages, 5 figures

Flat monolayers of silver II fluoride, which could be obtained by epitaxial deposition on an appropriate substrate, have been recently predicted to exhibit very strong antiferromagnetic superexchange and to have large potential for ambient pressure superconductivity if doped to an optimal level. It was shown that AgF2 could become a magnetic glue based superconductor with a critical superconducting temperature approaching 200 K at optimum doping. In the current work we calculate the optimum doping to correspond to 14% of holes per formula unit, i.e. quite similar to that for oxocuprates II. Furthermore, using DFT calculations we show that flat AgF2 single layers can indeed be doped to a controlled extent using a recently proposed chemical capacitor setup. Hole doping associated with formation of Ag III proves to be difficult to achieve in the setup explored in this work as it falls at verge of charge stability of fluoride anions and does not affect the d x2 minus y2 manifold . However, in the case of electron doping, manipulation of different factors, such as number of dopant layers and the thickness of the separator, permits fine tuning of the doping level - and concomitantly TC - all the way from underdoped to overdoped regime (in a similar manner as chemical doping for the Nd2CuO4 analogue)., Comment: 23 pages, 18 figures

The highly unusual divalent silver in silver difluoride (AgF$_2$) features a nearly square lattice of Ag$^{+2}$ bridged by fluorides. As a structural and electronic analogue of cuprates, its superconducting properties are yet to be examined. Our first principles electronic structure calculations reveal a striking resemblance between AgF$_2$ and the cuprates. Computed spin susceptibility shows a magnetic instability consistent with the experimentally observed antiferromagnetic transition. A linearized Eliashberg theory in fluctuation-exchange approximation shows an unconventional singlet $d$-wave superconducting pairing for bulk AgF$_2$ at an optimal electron doping. The pairing is found to strengthen with a decreasing interlayer coupling, highlighting the importance of quasi-2D nature of the crystal structure. These findings place AgF$_2$ in the category of unconventional high-$T_\text{C}$ superconductors, and its chemical uniqueness may help shed new lights on the high-$T_\text{C}$ phenomena., Comment: 5 pages, 4 figures

The variational autoregressive network is extended to the Euclidean path integral representation of quantum partition function. An essential challenge is adapting the sequential process of sample generation by an autoregressive network to a nonlocal constraint due to the periodic boundary condition in path integral. An add-on oracle is devised for this purpose, which accurately identifies and stalls unviable configurations as soon as they occur. The oracle enables rejection-free sampling conforming to the periodic boundary condition. As a demonstration, the oracle-guided autoregressive network is applied to obtain variational solutions of quantum spin chains at finite temperatures with relatively large system sizes and numbers of time slicing, and to efficiently compute thermodynamic quantities.

The effect of electronic correlations on the orbital magnetization in real materials has not been explored beyond a static mean-field level. Based on the dynamical mean-field theory, the effect of electronic correlations on the orbital magnetization in layered ferromagnet VI$_3$ has been studied. A comparison drawn with the results obtained from density functional theory calculations robustly establishes the crucial role of dynamical correlations in this case. In contrast to the density functional theory that leads to negligible orbital magnetization in VI$_3$, in dynamical mean-field approach the orbital magnetization is greatly enhanced. Further analysis show that this enhancement is mainly due to the enhanced local circulations of electrons, which can be attributed to a better description of the localization behavior of correlated electrons in VI$_3$. The conclusion drawn in our study could be applicable to a wide range of layered materials in this class., Comment: 6 pages, 3 figures

Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation of such data in the form of tight-binding Hamiltonians for crystalline materials. This predictive representation of $ab$ $initio$ electronic structure, combined with machine-learning boosted molecular dynamics, enables efficient and accurate electronic evolution and sampling. When applied to a one-dimension charge-density wave material, carbyne, we are able to compute the spectral function and optical conductivity in the canonical ensemble. The spectral functions evaluated during soliton-antisoliton pair annihilation process reveal significant renormalization of low-energy edge modes due to retarded electron-lattice coupling beyond the Born-Oppenheimer limit. The availability of an efficient and reusable surrogate model for the electronic structure dynamical system will enable calculating many interesting physical properties, paving way to previously inaccessible or challenging avenues in materials modeling., Comment: 12 pages,11 figures

Unconventional quasiparticle excitations in condensed matter systems have become one of the most important research frontiers. Beyond two- and fourfold degenerate Weyl and Dirac fermions, three-, six- and eightfold symmetry protected degeneracies have been predicted however remain challenging to realize in solid state materials. Here, charge density wave compound TaTe4 is proposed to hold eightfold fermionic excitation and Dirac point in energy bands. High quality TaTe4 single crystals are prepared, where the charge density wave is revealed by directly imaging the atomic structure and a pseudogap of about 45 meV on the surface. Shubnikov de-Haas oscillations of TaTe4 are consistent with band structure calculation. Scanning tunneling microscopy reveals atomic step edge states on the surface of TaTe4. This work uncovers that charge density wave is able to induce new topological phases and sheds new light on the novel excitations in condensed matter materials., Comment: Accepted by PRB: https://journals.aps.org/prb/accepted/7907cK4eW0b1ee0b93fd67c1b42942bbb08eafc3c

Gradient Boosting Machine has proven to be one successful function approximator and has been widely used in a variety of areas. However, since the training procedure of each base learner has to take the sequential order, it is infeasible to parallelize the training process among base learners for speed-up. In addition, under online or incremental learning settings, GBMs achieved sub-optimal performance due to the fact that the previously trained base learners can not adapt with the environment once trained. In this work, we propose the soft Gradient Boosting Machine (sGBM) by wiring multiple differentiable base learners together, by injecting both local and global objectives inspired from gradient boosting, all base learners can then be jointly optimized with linear speed-up. When using differentiable soft decision trees as base learner, such device can be regarded as an alternative version of the (hard) gradient boosting decision trees with extra benefits. Experimental results showed that, sGBM enjoys much higher time efficiency with better accuracy, given the same base learner in both on-line and off-line settings.

In computing electric conductivity based on the Kubo formula, the vertex corrections describe such effects as anisotropic scattering and quantum interference and are important to quantum transport properties. These vertex corrections are obtained by solving Bethe-Salpeter equations, which can become numerically intractable when a large number of k-points and multiple bands are involved. We introduce a non-iterative approach to the vertex correction based on rank factorization of the impurity vertices, which significantly alleviate the computational burden. We demonstrate that this method can be implemented along with effective Hamiltonians extracted from electronic structure calculations on perfect crystals, thereby enabling quantitative analysis of quantum effects in electron conduction for real materials., Comment: 22 pages, 6 figures