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To understand the alkali-metal-dependent material properties of recently discovered $A$V$_{3}$Sb$_{5}$ ($A$ = K, Rb, and Cs), we conducted a detailed electronic structure analysis based on first-principles density functional theory calculations. Contrary to the case of $A$ = K and Rb, the energetic positions of the low-lying Van Hove singularities are reversed in CsV$_{3}$Sb$_{5}$, and the characteristic higher-order Van Hove point gets closer to the Fermi level. We found that this notable difference can be attributed to the chemical effect, apart from structural differences. Due to their different orbital compositions, Van Hove points show qualitatively different responses to the structure changes. A previously unnoticed highest lying point can be lowered, locating close to or even below the other ones in response to a reasonable range of bi- and uni-axial strain. Our results can be useful in better understanding the material-dependent features reported in this family and in realizing experimental control of exotic quantum phases., Comment: Physical Chemistry Chemical Physics (PCCP) in press

The rapid development of online media has significantly facilitated the public's information consumption, knowledge acquisition, and opinion exchange. However, it has also led to more violent conflicts in online discussions. Therefore, controversy detection becomes important for computational and social sciences. Previous research on detection methods has primarily focused on larger datasets and more complex computational models but has rarely examined the underlying mechanisms of conflict, particularly the psychological motivations behind them. In this paper, we present evidence that conflicting posts tend to have a high proportion of "ascending gradient of likes", i.e., replies get more likes than comments. Additionally, there is a gradient in the number of replies between the neighboring tiers as well. We develop two new gradient features and demonstrate the common enhancement effect of our features in terms of controversy detection models. Further, multiple evaluation algorithms are used to compare structural, interactive, and textual features with the new features across multiple Chinese and English media. The results show that it is a general case that gradient features are significantly different in terms of controversy and are more important than other features. More thoroughly, we discuss the mechanism by which the ascending gradient emerges, suggesting that the case is related to the "backfire effect" in ideological conflicts that have received recent attention. The features formed by the psychological mechanism also show excellent detection performance in application scenarios where only a few hot information or early information are considered. Our findings can provide a new perspective for online conflict behavior analysis and early detection., Comment: 17 pages, 6 figures

The co-evolution of economic and ecological activities represents one of the fundamental challenges in the realm of sustainable development. This study on the word trends in mainstream newspapers from the UK and China reveals that both early-industrialised countries and latecomers follow three modes of economic and ecological co-evolution. First, both economic and ecological words demonstrate an S-shaped growth trajectory, and the mode underscores the importance of information propagation, whilst also highlighting the crucial role of self-organisation in the accept society. Second, the co-occurrence of these two type words exhibits a Z-shaped relationship: for two-thirds of the observed period, they display synergistic interactions, while the remaining time shows trade-offs. Lastly, the words related to ecological degradation follow M-shaped trajectories in parallel with economic growth, suggesting periodic disruptions and reconstructions in their interrelationships. Our findings contribute to a more nuanced understanding of the co-evolutionary mechanisms that govern collective behaviours in human society.

By means of $ab~initio$ computation schemes, we examine the low-energy electronic structure of monolayer TaS$_2$ in its low-temperature commensurate charge-density-wave structure. We estimate and take into account both local and non-local Coulomb correlations within cRPA (constrained random phase approximation) and GW+EDMFT (GW plus extended dynamical mean-field theory) method. Mott nature of its insulating phase is clearly identified. By increasing the level of nonlocal approximation from DMFT ($V=0$) to EDMFT and GW+EDMFT, a systematic change of charge screening effects is clearly observed while its quantitative effect on the electronic structure is small in the realistic Mott state., Comment: 17 pages, 4 figures

Two-dimensional transition metal dichalcogenides have attracted great attention recently. Motivated by a recent study of crystalline bulk VTe$_2$, we theoretically investigated the spin-charge-lattice interplay in monolayer VTe$_2$. To understand the controversial experimental reports on several different charge density wave ground states, we paid special attention to the 'hidden' role of antiferromagnetism as its direct experimental detection may be challenging. Our first-principles calculations show that the 4$\times$1 charge density wave and the corresponding lattice deformation are accompanied by the 'double-stripe' antiferromagnetic spin order in its ground state. This phase has not only the lowest total energy but also the dynamical phonon stability, which supports a group of previous experiments. Interestingly enough, this ground state is stabilized only by assuming the underlying spin order. By noticing this intriguing and previously unknown interplay between magnetism and other degrees of freedom, we further suggest a possible strain engineering. By applying tensile strain, monolayer VTe$_2$ exhibits phase transition first to a different charge density wave phase and then eventually to a ferromagnetically ordered one., Comment: Accepted in Nanoscale

First-principles density functional theory calculations are performed to understand the electronic structure and interaction parameters for recently discovered superconducting Kagome metal CsV$_3$Sb$_5$. A systematic analysis of the tight-binding parameters based on maximally localized Wannier function method demonstrates that the out-of-plane Sb$^{\rm out}$-$p$ orbital is a key element in complete description of the three Van Hove singularity structures known in this material at $M$ point near the Fermi level. Further, the correlation strengths are also largely determined by Sb$^{\rm out}$-$p$ states. Based on constrained random phase approximation, we find that on-site and inter-site interaction parameter are both significantly affected by the screening effect of Sb$^{\rm out}$-$p$ orbitals. As the role of this previously unnoticed orbital state can be tuned or controlled by out-of-plane lattice parameters, we examine the electronic structure and particularly the evolution of Van Hove singularity points as a function of strain and pressure, which can serve as useful knobs to control the material properties., Comment: 9 pages, 3 figures

The nature of superconductivity in newly discovered Kagome materials, $\text{AV}_3\text{Sb}_5$ (A=K, Rb, Cs), has been a subject of intense debate. Recent experiments suggest the presence of orbital current order on top of the charge density wave (CDW) and superconductivity. Since the orbital current order breaks time-reversal symmetry, it may fundamentally affect possible superconducting states. In this work, we investigate the mutual influence between the orbital current order and superconductivity in Kagome metal with characteristic van Hove singularity (vHS). By explicitly deriving the Landau-Ginzburg theory, we classify possible orbital current order and superconductivity. It turns out that distinct unconventional superconductivities are expected, depending on the orbital current ordering types. Thus, this information can be used to infer the superconducting order parameter when the orbital current order is identified and vice versa. We also discuss possible experiments that may distinguish such superconducting states coexisting with the orbital current order., Comment: 22 pages, 8 figures

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations and resonant inelastic x-ray scattering (RIXS) experiments, we investigate the high-pressure phases of the spin-orbit-coupled $J_{\rm{eff}}=3/2$ insulator GaTa$_4$Se$_8$. Its metallic phase, derived from the Mott state by applying pressure, is found to carry $J_{\rm{eff}}=3/2$ moments. The characteristic excitation peak in the RIXS spectrum maintains its destructive quantum interference of $J_{\rm{eff}}$ at the Ta $L_2$-edge up to 10.4 GPa. Our exact diagonalization based DFT+DMFT calculations including spin-orbit coupling also reveal that the $J_{\rm{eff}}=3/2$ character can be clearly identified under high pressure. These results establish the intriguing nature of the correlated metallic magnetic phase, which represents the first confirmed example of $J_{\rm{eff}}$=3/2 moments residing in a metal. They also indicate that the pressure-induced superconductivity is likely unconventional and influenced by these $J_{\rm{eff}}=3/2$ moments. Based on a self-energy analysis, we furthermore propose the possibility of doping-induced superconductivity related to a spin-freezing crossover., Comment: 7 pages, 5 figures (additional 4 pages and 6 figures for supplemental materials)

The dynamics of city's spatial structures are determined by the coupling of functional components (such as restaurants and shops) and human beings within the city. Yet, there still lacks mechanism models to quantify the spatial distribution of functional components. Here, we establish a gradient model to simulate the density curves of multiple types of components based on the equilibria of gravitational and repulsive forces along the urban-rural gradient. The forces from city center to components are determined by both the city's attributes (land rent, population and people's environmental preferences) and the components attributes (supply capacity, product transportability and environmental impacts). The simulation for the distribution curves of 22 types of components on the urban-rural gradient are a good fit for the real-world data in cities. Based on the 4 typical types of components, the model reveals a bottom-up self-organizing mechanism that is, the patterns in city development are determined by the economic, ecological, and social attributes of both cities and components. Based on the mechanism, we predict the distribution curves of many types of components along with the development of cities. The model provides a general tool for analyzing the distribution of objects on the gradients., Comment: 32 pages, 4 figures

A well-established way to find novel Majorana particles in a solid-state system is to have superconductivity arising from the topological electronic structure. To this end, the heterostructure systems that consist of normal superconductor and topological material have been actively explored in the past decade. However, a search for the single material system that simultaneously exhibits intrinsic superconductivity and topological phase has been largely limited, although such a system is far more favorable especially for the quantum device applications. Here, we report the electronic structure study of a quasi-one-dimensional (q1D) superconductor TaSe$_3$. Our results of angle-resolved photoemission spectroscopy (ARPES) and first-principles calculation clearly show that TaSe$_3$ is a topological superconductor. The characteristic bulk inversion gap, in-gap state and its shape of non-Dirac dispersion concurrently point to the topologically nontrivial nature of this material. The further investigations of the Z$_2$ indices and the topologically distinctive surface band crossings disclose that it belongs to the weak topological insulator (WTI) class. Hereby, TaSe$_3$ becomes the first verified example of an intrinsic 1D topological superconductor. It hopefully provides a promising platform for future applications utilizing Majorana bound states localized at the end of 1D intrinsic topological superconductors.

Lacunar spinel GaTa$_4$Se$_8$ is a unique example of spin-orbit coupled Mott insulator described by molecular $j_{\text{eff}}\!=\!3/2$ states. It becomes superconducting at T$_c$=5.8K under pressure without doping. In this work, we show, this pressure-induced superconductivity is a realization of a new type topological phase characterized by spin-2 Cooper pairs. Starting from first-principles density functional calculations and random phase approximation, we construct the microscopic model and perform the detailed analysis. Applying pressure is found to trigger the virtual interband tunneling processes assisted by strong Hund coupling, thereby stabilizing a particular $d$-wave quintet channel. Furthermore, we show that its Bogoliubov quasiparticles and their surface states exhibit novel topological nature. To verify our theory, we propose unique experimental signatures that can be measured by Josephson junction transport and scanning tunneling microscope. Our findings open up new directions searching for exotic superconductivity in spin-orbit coupled materials., Comment: 5+11 pages, accepted in npj Quantum Materials

Prevailing hypotheses recognize cities as 'super-organisms' which both provides organizing principles for cities and fills the scalar gap in the hierarchical living system between ecosystems and the entire planet. However, most analogies between the traits of organisms and cities are inappropriate making the super-organism model impractical as a means to acquire new knowledge. Using a cluster analysis of 15 traits of cities and other living systems, we found that modern cities are more similar to eukaryotic cells than to multicellular organisms. Enclosed industrial systems, such as factories and greenhouses, dominate modern cities and are analogous to organelles as hotspots that provide high-flux goods and services. Therefore, we propose a 'super-cell city model' as more appropriate than the super-organism model. In addition to the theoretical significance, our model also recognizes enclosed industrial systems as functional components that improve the vitality and sustainability of cities.

To understand the superconductivity recently discovered in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, we carried out LDA+DMFT (local density approximation plus dynamical mean-field theory) and magnetic force response calculations. The on-site correlation in Ni-$3d$ orbitals causes notable changes in the electronic structure. The calculated temperature-dependent susceptibility exhibits the Curie-Weiss behavior, indicating the localized character of its moment. From the low-frequency behavior of self-energy, we conclude that the undoped phase of this nickelate is Fermi-liquid-like contrary to cuprates. Interestingly, the estimated correlation strength by means of the inverse of quasiparticle weight is found to increase and then decrease as a function of hole concentration, forming a dome-like shape. Another finding is that magnetic interactions in this material become two-dimensional by hole doping. While the undoped NdNiO$_2$ has the sizable out-of-plane interaction, hole dopings strongly suppress it. This two-dimensionality is maximized at the hole concentration $\delta\approx0.25$. Further analysis as well as the implications of our findings are presented.

The boom of online social media and microblogging platforms has rapidly alter the way we consume news and exchange opinions. Even though considerable efforts try to recommend various contents to users, loss of information diversity and the polarization of interest groups are still an enormous challenge for industry and academia. Here, we take advantage of benign social bots to design a controlled experiment on Weibo (the largest microblogging platform in China). These software bots can exhibit human-like behavior (e.g., preferring particular content) and simulate the formation of personal social networks and news consumption under two well-accepted sociological hypotheses (i.e., homophily and triadic closure). We deployed 68 bots to Weibo, and each bot ran for at least 2 months and followed 100 to 120 accounts. In total, we observed 5,318 users and recorded about 630,000 messages exposed to these bots. Our results show, even with the same selection behaviors, bots preferring entertainment content are more likely to form polarized communities with their peers, in which about 80\% of the information they consume is of the same type, which is a significant difference for bots preferring sci-tech content. The result suggests that users preference played a more crucial role in limiting themselves access to diverse content by compared with the two well-known drivers (self-selection and pre-selection). Furthermore, our results reveal an ingenious connection between specific content and its propagating sub-structures in the same social network. In the Weibo network, entertainment news favors a unidirectional star-like sub-structure, while sci-tech news spreads on a bidirectional clustering sub-structure. This connection can amplify the diversity effect of user preference. The discovery may have important implications for diffusion dynamics study and recommendation system design., Comment: The refined manuscript is under review in Royal Society Open Science

To understand the magnetic properties of Fe$_3$GeTe$_2$, we performed the detailed first-principles study. Contrary to the conventional wisdom, it is unambiguously shown that Fe$_3$GeTe$_2$ is not ferromagnetic but antiferromagnetic carrying zero net moment in its stoichiometric phase. Fe defect and hole doping are the keys to make this material ferromagnetic, which are shown by the magnetic force response as well as the total energy calculation with the explicit Fe defects and the varied system charges. Further, we found that the electron doping also induces the antiferro- to ferromagnetic transition. It is a crucial factor to understand the notable recent experiment of gate-controlled ferromagnetism. Our results not only unveil the origin of ferromagnetism of this material but also show how it can be manipulated with defect and doping., Comment: 12 pages, 3 figures

Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density approximation)$+U$, which has recently been suggested as the more desirable choice than LSDA (local spin density approximation)$+U$, we examine the band structure in comparison with the previous prediction based on the spin-polarized version of functional and with the prototypical $J_\text{eff}$=1/2 material Sr$_2$IrO$_4$. It is found that the previously suggested $J_\text{eff}$=1/2 and 3/2 band characters remain valid still in LDA$+U$ calculations while the use of charge-only density causes some minor differences. Our result provides the further support for the novel molecular $J_\text{eff}$ state in this series of materials, which can hopefully motivate the future exploration toward its verification and the further search for new functionalities.