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Seeking for next-generation energy sources that are economic, sustainable (renewable), clean (environment-friendly), and abundant in earth is crucial when facing the challenges of energy crisis. There have been numerous studies exploring the possibility of carbon based materials to be utilized in future energy applications. In this paper, we introduce T-carbon, which is a theoretically predicted but recently experimentally synthesized carbon allotrope, as a promising material for next-generation energy applications. It is shown that T-carbon can be potentially used in thermoelectrics, hydrogen storage, lithium ion batteries, \emph{etc}. The challenges, opportunities, and possible directions for future studies of energy applications of T-carbon are also addressed. With the development of more environment-friendly technologies, the promising applications of T-carbon in energy fields would not only produce scientifically significant impact in related fields but also lead to a number of industrial and technical applications., Comment: 9 pages, 3 figures

Tensor network (TN) has recently triggered extensive interests in developing machine-learning models in quantum many-body Hilbert space. Here we purpose a generative TN classification (GTNC) approach for supervised learning. The strategy is to train the generative TN for each class of the samples to construct the classifiers. The classification is implemented by comparing the distance in the many-body Hilbert space. The numerical experiments by GTNC show impressive performance on the MNIST and Fashion-MNIST dataset. The testing accuracy is competitive to the state-of-the-art convolutional neural network while higher than the naive Bayes classifier (a generative classifier) and support vector machine. Moreover, GTNC is more efficient than the existing TN models that are in general discriminative. By investigating the distances in the many-body Hilbert space, we find that (a) the samples are naturally clustering in such a space; and (b) bounding the bond dimensions of the TN's to finite values corresponds to removing redundant information in the image recognition. These two characters make GTNC an adaptive and universal model of excellent performance., Comment: 7 pages, 5 figures

We propose a new topological quantum state of matter---the two-dimensional (2D) Weyl half semimetal (WHS), which features 2D Weyl points at Fermi level belonging to a single spin channel, such that the low-energy electrons are described by fully spin-polarized 2D Weyl fermions. We predict its realization in the ground state of monolayer PtCl$_3$. We show that the material is a half metal with an in-plane magnetization, and its Fermi surface consists of a pair of fully spin-polarized Weyl points protected by a mirror symmetry, which are robust against spin-orbit coupling. Remarkably, we show that the WHS state is a critical state at the topological phase transition between two quantum anomalous Hall insulator phases with opposite Chern numbers, such that a switching between quantum anomalous Hall states can be readily achieved by rotating the magnetization direction. Our findings demonstrate that WHS offers new opportunity to control the chiral edge channels, which will be useful for designing new topological electronic devices., Comment: 5 pages, 4 figures

We theoretically analyze the non-linear anomalous Nernst effect as the second-order response of temperature gradient by using the semiclassical framework of electron dynamics. We find that a non-linear current can be generated transverse to the applied temperature gradient in time-reversal-symmetry materials with broken inversion symmetry. This effect has a quantum origin arising from the Berry curvature of states near the Fermi surface. We discuss the non-linear Nernst effect in transition metal dichalcogenides~(TMDCs) under the application of uniaxial strain. In particular, we predict that under fixed chemical potential in TMDCs, the non-linear Nernst current exhibits a transition from $\textbf{j}^\text{dip}_\text{A}\sim T^{-2}$ temperature dependence in low temperature regime to a linear $T$-dependence in high temperature., Comment: 5 pages, 2 figures

By density functional theory calculations, we predict a stable two-dimensional (2D) ferromagnetic semiconductor Cr$_2$Ge$_2$Se$_6$, where the Curie temperature $T$$_c$ can be dramatically enhanced beyond room temperature by applying a few percent strain. In addition, the anomalous Hall conductivity in 2D Cr$_2$Ge$_2$Se$_6$ and Cr$_2$Ge$_2$Te$_6$ is predicted to be comparable to that in ferromagnetic metals of Fe and Ni, and is an order of magnitude larger than that in diluted magnetic semiconductor Ga(Mn,As). Based on superexchange interactions, the enhanced $T$$_c$ in 2D Cr$_2$Ge$_2$Se$_6$ by strain can be understood by the decreased energy difference between 3$d$ orbitals of Cr and 4$p$ orbitals of Se. Our finding highlights the microscopic mechanism to obtain the room temperature ferromagnetic semiconductors by strain., Comment: 5 pages, 5 figures

A structurally stable carbon allotrope with plentiful topological properties is predicted by means of first-principles calculations. This novel carbon allotrope possesses the simple space group C2/m, and contains simultaneously sp, sp2 and sp3 hybridized bonds in one structure, which is thus coined as carboneyane. The calculations on geometrical, vibrational, and electronic properties reveal that carboneyane, with good ductility and a much lower density 1.43 g/cm3, is a topological metal with a pair of nodal lines traversing the whole Brillouin zone, such that they can only be annihilated in a pair when symmetry is preserved. The symmetry and topological protections of the nodal lines as well as the associated surface states are discussed. By comparing its x-ray diffraction pattern with experimental results, we find that three peaks of carboneyane meet with the detonation soot. On account of the fluffy structure, carboneyane is shown to have potential applications in areas of storage, adsorption and electrode materials., Comment: arXiv admin note: text overlap with arXiv:1707.01841 by other authors

In this work we propose to simulate many-body thermodynamics of infinite-size quantum lattice models in one, two, and three dimensions, in terms of few-body models of only O(10) sites, which we coin as quantum entanglement simulators (QES's). The QES is described by a temperature-independent Hamiltonian, with the boundary interactions optimized by the tensor network methods to mimic the entanglement between the bulk and environment in a finite-size canonical ensemble. The reduced density matrix of the physical bulk then gives that of the infinite-size canonical ensemble under interest. We show that the QES can, for instance, accurately simulate varieties of many-body phenomena, including finite-temperature crossover and algebraic excitations of the one-dimensional spin liquid, the phase transitions and low-temperature physics of the two- and three-dimensional antiferromagnets, and the crossovers of the two-dimensional topological system. Our work provides an efficient way to explore the thermodynamics of intractable quantum many-body systems with easily accessible systems., Comment: 9 pages, 9 figures

Topologically ordered states are fundamentally important in theoretical physics, which are also suggested as promising candidates to build fault-tolerant quantum devices. However, it is still elusive how topological orders can be affected or detected under noises. In this work, we find a quantity, termed as the ring degeneracy $\mathcal{D}$, which is robust under pure noise to detect both trivial and intrinsic topological orders. The ring degeneracy is defined as the degeneracy of the solutions of the self-consistent equations that encode the contraction of the corresponding tensor network(TN). For the $Z_N$ orders, we find that the ring degeneracy satisfies a simple relation $\mathcal{D} = (N + 1)/2 + d$, with $d = 0$ for odd $N$ and $d = 1/2$ for even $N$. Simulations on several non-trivial states (two-dimensional Ising model, $Z_N$ topological states, and resonating valence bond states) show that the ring degeneracy can tolerate noises up to a strength associated to the gap of the TN boundary theory.

Atomic-level structural changes in materials are important but challenging to study. Here, we demonstrate the dynamics and the possibility of manipulating a phosphorus dopant atom in graphene using scanning transmission electron microscopy (STEM). The mechanisms of various processes are explored and compared with those of other dopant species by first-principles calculations. This work paves the way for designing a more precise and optimized protocol for atomic engineering.

Quantum fluctuations from frustration can trigger quantum spin liquids (QSLs) at zero temperature. However, it is unclear how thermal fluctuations affect a QSL. We employ state-of-the-art tensor network-based methods to explore the ground state and thermodynamic properties of the spin-1/2 kagome Heisenberg antiferromagnet (KHA). Its ground state is shown to be consistent with a gapless QSL by observing the absence of zero-magnetization plateau as well as the algebraic behaviors of susceptibility and specific heat at low temperatures, respectively. We show that there exists an \textit{algebraic paramagnetic liquid} (APL) that possesses both the paramagnetic properties and the algebraic behaviors inherited from the QSL. The APL is induced under the interplay between quantum fluctuations from geometrical frustration and thermal fluctuations. By studying the temperature-dependent behaviors of specific heat and magnetic susceptibility, a finite-temperature phase diagram in a magnetic field is suggested, where various phases are identified. This present study gains useful insight into the thermodynamic properties of the spin-1/2 KHA with or without a magnetic field and is helpful for relevant experimental studies.

The thermoelectric performance of a topological energy converter is analyzed. The H-shaped device is based on a combination of transverse topological effects involving the spin: the inverse spin Hall effect and the spin Nernst effect. The device can convert a temperature drop in one arm into an electric power output in the other arm. Analytical expressions for the output voltage, the figure-of-merit (ZT) and energy converting efficiency are reported. We show that the output voltage and the ZT can be tuned by the geometry of the device and the physical properties of the material. Importantly, contrary to a conventional thermoelectric device, here a low electric conductivity may in fact enhance the ZT value, thereby opening a path to new strategies in optimizing the figure-of-merit., Comment: 12 pages, 3 figures, accepted by Phys. Rev. Applied

Perovskite (CH3NH3PbI3) solar cells have made significant advances recently. In this paper, we propose a bilayer heterojunction solar cell comprised of a perovskite layer combining with a IV-VI group semiconductor layer, which can give a conversion efficiency even higher than the conventional perovskite solar cell. Such a scheme uses a property that the semiconductor layer with a direct band gap can be better in absorption of long wavelength light and is complementary to the perovskite layer. We studied the semiconducting layers such as GeSe, SnSe, GeS, and SnS, respectively, and found that GeSe is the best, where the optical absorption efficiency in the perovskite/GeSe solar cell is dramatically increased. It turns out that the short circuit current density is enhanced 100% and the power conversion efficiency is promoted 42.7% (to a high value of 23.77%) larger than that in a solar cell with only single perovskite layer. The power conversion efficiency can be further promoted so long as the fill factor and open-circuit voltage are improved. This strategy opens a new way on developing the solar cells with high performance and practical applications., Comment: 8 pages, 8 figures, 3 tables, accepted by Solar Energy

Recent experiments on Weyl semimetals reveal that charged impurities may play an important role. We use a screened Coulomb disorder to model the charged impurities, and study the magneto-transport in a two-node Weyl semimetal. It is found that when the external magnetic field is applied parallel to the electric field, the calculated longitudinal magnetoconductivity shows positive in the magnetic field, which is just the negative longitudinal magnetoresistivity (LMR) observed in experiments. When the two fields are perpendicular to each other, the transverse magnetoconductivities are measured. It is found that the longitudinal (transverse) magnetoconductivity is suppressed (enhanced) sensitively with increasing the screening length. This feature makes it hardly to observe the negative LMR in Weyl semimetals experimentally owing to a small screening length. Our findings gain insight into further understanding on recently actively debated magneto-transport behaviors in Weyl semimetals. Furthermore we studied the relative weight of the inter-valley scattering and the intra-valley scattering. It shows that the former is as important as the latter and even dominates in the case of strong magnetic fields and small screening length. We emphasize that the discussions on inter-valley scattering is out of the realm of one-node model which has been studied., Comment: 14 pages, 5 figures

The resemblance between the methods used in quantum-many body physics and in machine learning has drawn considerable attention. In particular, tensor networks (TNs) and deep learning architectures bear striking similarities to the extent that TNs can be used for machine learning. Previous results used one-dimensional TNs in image recognition, showing limited scalability and flexibilities. In this work, we train two-dimensional hierarchical TNs to solve image recognition problems, using a training algorithm derived from the multi-scale entanglement renormalization ansatz. This approach introduces mathematical connections among quantum many-body physics, quantum information theory, and machine learning. While keeping the TN unitary in the training phase, TN states are defined, which encode classes of images into quantum many-body states. We study the quantum features of the TN states, including quantum entanglement and fidelity. We find these quantities could be properties that characterize the image classes, as well as the machine learning tasks., Comment: 6 pages, 4 figures

We theoretically study the quantum Hall effect (QHE) in graphene with an ac electric field. Based on the tight-binding model, the structure of the half-integer Hall plateaus at $\sigma_{xy} = \pm(n + 1/2)4e^2/h$ ($n$ is an integer) gets qualitatively changed with the addition of new integer Hall plateaus at $\sigma_{xy} = \pm n(4e^2/h)$ starting from the edges of the band center regime towards the band center with an increasing ac field. Beyond a critical field strength, a Hall plateau with $\sigma_{xy} = 0$ can be realized at the band center, hence restoring fully a conventional integer QHE with particle-hole symmetry. Within a low-energy Hamiltonian for Dirac cones merging, we show a very good agreement with the tight-binding calculations for the Hall plateau transitions. We also obtain the band structure for driven graphene ribbons to provide a further understanding on the appearance of the new Hall plateaus, showing a trivial insulator behavior for the $\sigma_{xy} = 0$ state. In the presence of disorder, we numerically study the disorder-induced destruction of the quantum Hall states in a finite driven sample and find that qualitative features known in the undriven disordered case are maintained., Comment: 6 pages, 7 figures

Tensor network (TN), a young mathematical tool of high vitality and great potential, has been undergoing extremely rapid developments in the last two decades, gaining tremendous success in condensed matter physics, atomic physics, quantum information science, statistical physics, and so on. In this lecture notes, we focus on the contraction algorithms of TN as well as some of the applications to the simulations of quantum many-body systems. Starting from basic concepts and definitions, we first explain the relations between TN and physical problems, including the TN representations of classical partition functions, quantum many-body states (by matrix product state, tree TN, and projected entangled pair state), time evolution simulations, etc. These problems, which are challenging to solve, can be transformed to TN contraction problems. We present then several paradigm algorithms based on the ideas of the numerical renormalization group and/or boundary states, including density matrix renormalization group, time-evolving block decimation, coarse-graining/corner tensor renormalization group, and several distinguished variational algorithms. Finally, we revisit the TN approaches from the perspective of multi-linear algebra (also known as tensor algebra or tensor decompositions) and quantum simulation. Despite the apparent differences in the ideas and strategies of different TN algorithms, we aim at revealing the underlying relations and resemblances in order to present a systematic picture to understand the TN contraction approaches., Comment: 134 pages, 68 figures. In this version, the manuscript has been changed into the format of book; new sections about tensor network and quantum circuits have been added

Characterizing criticality in quantum many-body systems of dimension $\ge 2$ is one of the most important challenges of the contemporary physics. In principle, there is no generally valid theoretical method that could solve this problem. In this work, we propose an efficient approach to identify the criticality of quantum systems in higher dimensions. Departing from the analysis of the numerical renormalization group flows, we build a general equivalence between the higher-dimensional ground state and a one-dimensional (1D) quantum state defined in the imaginary time direction in terms of the so-called time matrix product state (tMPS). We show that the criticality of the targeted model can be faithfully identified by the tMPS, using the mature scaling schemes of correlation length and entanglement entropy in 1D quantum theories. We benchmark our proposal with the results obtained for the Heisenberg anti-ferromagnet on honeycomb lattice. We demonstrate critical scaling relation of the tMPS for the gapless case, and a trivial scaling for the gapped case with spatial anisotropy. The critical scaling behaviors are insensitive to the system size, suggesting the criticality can be identified in small systems. Our tMPS scheme for critical scaling shows clearly that the spin-1/2 kagom\'e Heisenberg antiferromagnet has a gapless ground state. More generally, the present study indicates that the 1D conformal field theories in imaginary time provide a very useful tool to characterize the criticality of higher dimensional quantum systems., Comment: 8 pages, 7 figures

Searching for simple models that possess non-trivial controlling properties is one of the central tasks in the field of quantum technologies. In this work, we construct a quantum spin-$1/2$ chain of finite size, termed as controllable spin wire (CSW), in which we have $\hat{S}^{z} \hat{S}^{z}$ (Ising) interactions with a transverse field in the bulk, and $\hat{S}^{x} \hat{S}^{z}$ and $\hat{S}^{z} \hat{S}^{z}$ couplings with a canted field on the boundaries. The Hamiltonians on the boundaries, dubbed as tuning Hamiltonians (TH's), bear the same form as the effective Hamiltonians emerging in the so-called `quantum entanglement simulator' that is originally proposed for mimicking infinite models. We show that tuning the TH's (parametrized by $\alpha$) can trigger non-trivial controlling of the bulk properties, including the degeneracy of energy/entanglement spectra, and the response to the magnetic field $h_{bulk}$ in the bulk. A universal point dubbed as $\alpha^s$ emerges. For $\alpha > \alpha^s$, the ground-state diagram versus $h_{bulk}$ consists of three `phases', which are Ne\'eL and polarized phases, and an emergent pseudo-magnet phase, distinguished by entanglement and magnetization. For $\alpha < \alpha^s$, the phase diagram changes completely, with no step-like behaviors to distinguish phases. Due to its controlling properties and simplicity, the CSW could potentially serve in future the experiments for developing quantum devices., Comment: 6 pages, 5 figures

We investigate the ground state and finite-temperature properties of the spin-1/2 Heisenberg antiferromagnet on an infinite octa-kagome lattice by utilizing state-of-the-art tensor network-based numerical methods. It is shown that the ground state has a vanishing local magnetization and possesses a $1/2$-magnetization plateau with up-down-up-up spin configuration. A quantum phase transition at the critical coupling ratio $J_{d}/J_{t}=0.6$ is found. When $00.6$, the system exhibits a gapless excitation, in which the dimer-dimer correlation is found decaying in a power law, while the spin-spin and chiral-chiral correlation functions decay exponentially. At the isotropic point ($J_{d}/J_{t}=1$), we unveil that at low temperature ($T$) the specific heat depends linearly on $T$, and the susceptibility tends to a constant for $T\rightarrow 0$, giving rise to a Wilson ratio around unity, implying that the system under interest is a fermionic algebraic quantum spin liquid., Comment: 9 pages, 13 figures

Due to the presence of strong correlations, theoretical or experimental investigations of quantum many-body systems belong to the most challenging tasks in modern physics. Stimulated by tensor networks, we propose a scheme of constructing the few-body models that can be easily accessed by theoretical or experimental means, to accurately capture the ground-state properties of infinite many-body systems in higher dimensions. The general idea is to embed a small bulk of the infinite model in an "entanglement bath" so that the many-body effects can be faithfully mimicked. The approach we propose is efficient, simple, flexible, sign-problem-free, and it directly accesses the thermodynamic limit. The numerical results of the spin models on honeycomb and simple cubic lattices show that the ground-state properties including quantum phase transitions and the critical behaviors are accurately captured by only $\mathcal{O}(10)$ physical and bath sites. Moreover, since the few-body Hamiltonian only contains local interactions among a handful of sites, our work provides new ways of studying the many-body phenomena in the infinite strongly-correlated systems by mimicking them in the few-body experiments using cold atoms/ions, or developing novel quantum devices by utilizing the many-body features., Comment: 15 pages, 8+5 figures