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Compounds with a kagome lattice exhibit intriguing properties and the charge density wave (CDW) adds an additional layer of interest to research on them. In this study, we investigate the temperature and magnetic field dependent electrical properties under a chemical substitution and hydrostatic pressure of ScV6Sn6, a non-magnetic charge density wave (CDW) compound. Substituting 5 % Cr at the V site or applying 1.5 GPa of pressure shifts the CDW to 50 K from 92 K. This shift is attributed to the movement of the imaginary phonon band, as revealed by the phonon dispersion relation. The longitudinal and Hall resistivities respond differently under these stimuli. The magnetoresistance (MR) maintains its quasilinear behavior under pressure, but it becomes quadratic after Cr substitution. The anomalous Hall-like behavior of the parent compound persists up to the respective CDW transition under pressure, after which it sharply declines. In contrast, the longitudinal and Hall resistivities of Cr substituted compounds follow a two-band model and originates from the multi carrier effect. These results clearly highlight the role of phonon contributions in the CDW transition and call for further investigation into the origin of the anomalous Hall-like behavior in the parent compound., Comment: 18 pages, 5 figures, supplementary files

In a series of recent reports, doped lead apatite (LK-99) has been proposed as a candidate ambient temperature and pressure superconductor. However, from both an experimental and theoretical perspective, these claims are largely unsubstantiated. To this end, our synthesis and subsequent analysis of an LK-99 sample reveals a multiphase material that does not exhibit high-temperature superconductivity. We study the structure of this phase with single-crystal X-ray diffraction (SXRD) and find a structure consistent with doped $\text{Pb}_{10}(\text{PO}_4)_6(\text{OH})_2$. However, the material is transparent which rules out a superconducting nature. From ab initio defect formation energy calculations, we find that the material likely hosts $\text{OH}^-$ anions, rather than divalent $\text{O}^{2-}$ anions, within the hexagonal channels and that Cu substitution is highly thermodynamically disfavored. Phonon spectra on the equilibrium structures reveal numerous unstable phonon modes. Together, these calculations suggest it is doubtful that Cu enters the structure in meaningful concentrations, despite initial attempts to model LK-99 in this way. However for the sake of completeness, we perform ab initio calculations of the topology, quantum geometry, and Wannier function localization in the Cu-dominated flat bands of four separate doped structures. In all cases, we find they are atomically localized by irreps, Wilson loops, and the Fubini-Study metric. It is unlikely that such bands can support strong superfluidity, and instead are susceptible to ferromagnetism (or out-of-plane antiferromagnetism) at low temperatures, which we find in ab initio studies. In sum, $\text{Pb}_{9}\text{Cu}(\text{PO}_4)_6(\text{OH})_2$ could more likely be a magnet, rather than an ambient temperature and pressure superconductor., Comment: 39 pages including appendices. Updated defect calculations and energy-dispersive X-ray spectroscopy data

Kagome Materials with flat bands exhibit wildly different physical properties depending on symmetry group, and electron number. For the case of ScV$_6$Sn$_6$ in space group 191, we investigate the existence of a charge density wave (CDW) at vector $\bar{K}=(\frac{1}{3},\frac{1}{3},\frac{1}{3})$ and its relationship with the phonon behavior. The experimental findings reveal a $\sim$95K CDW without nesting/peaks in the electron susceptibility at $\bar{K}$. Notably, ScV$_6$Sn$_6$ exhibits a collapsed phonon mode at $H=(\frac{1}{3},\frac{1}{3},\frac{1}{2})$ and an imaginary flat phonon band in the vicinity of $H$. The soft phonon is attributed to triangular Sn ($Sn^T$) mirror-even vibrations along the $z$-direction. We develop a simple force constant model to describe the entire soft phonon dispersion. By employing a new (Gaussian) approximation of the hopping parameter, we demonstrate the renormalization of the phonon frequency and the consequent collapse of the $H$ phonon. Additionally, we propose an effective model with two order parameters (OPs) to explain the appearance of the CDW at $\bar{K}$, which competes with the collapsed phonon at $H$. Through comparisons with experimental data, we show that the $H$ OP undergoes a second-order phase transition while exhibiting substantial fluctuations, ultimately inducing the first-order transition of the $\bar{K}$ OP. Furthermore, we extend our analysis to the similar compound YV$_6$Sn$_6$, which lacks a CDW phase, attributing this difference to the participation of the heavier Y atom in the out-of-plane phonon behavior. Our comprehensive study not only elucidates the CDW in ScV$_6$Sn$_6$ but also presents a significant advancement in modeling complex electronic systems, fostering collaborations between ab-initio simulations and analytical approaches., Comment: 5+108 pages, 3+42 figures, previously submitted. See also the related experimental study arXiv:2304.09173

Compounds with kagome lattice structure are known to exhibit Dirac cones, flat bands, and van Hove singularities, which host numerous versatile quantum phenomena. Inspired by these intriguing properties, we investigate the temperature and magnetic field dependent electrical transports along with the theoretical calculations of ScV6Sn6, a nonmagnetic charge density wave (CDW) compound. At low temperatures, the compound exhibits Shubnikov-de Haas quantum oscillations, which help to design the Fermi surface (FS) topology. This analysis reveals the existence of several small FSs in the Brillouin zone, combined with a large FS. Among them, the FS possessing Dirac band is a non-trivial and generates a non-zero Berry phase. In addition, the compound also shows the anomalous Hall-like behaviour up to the CDW with the CDW phase, ScV6Sn6 presents a unique material example of the versatile HfFe6Ge6 family and provides various promising opportunities to explore the series further., Comment: Published version, 19 Pages, 5 figures with supplementary

Recent experiments reported an antisymmetric planar Hall effect, where the Hall current is odd in the in-plane magnetic field and scales linearly with both electric and magnetic fields applied. Existing theories rely exclusively on a spin origin, which requires spin-orbit coupling to take effect. Here, we develop a general theory for the intrinsic planar Hall effect (IPHE), highlighting a previously unknown orbital mechanism and connecting it to a band geometric quantity -- the anomalous orbital polarizability (AOP). Importantly, the orbital mechanism does not request spin-orbit coupling, so sizable IPHE can occur and is dominated by orbital contribution in systems with weak spin-orbit coupling. Combined with first-principles calculations, we demonstrate our theory with quantitative evaluation for bulk materials $\mathrm{TaSb_{2}}$, $\mathrm{NbAs_{2}}$, and $\mathrm{SrAs_{3}}$. We further show that AOP and its associated orbital IPHE can be greatly enhanced at topological band crossings, offering a new way to probe topological materials.

Recent experiments have established a type of nonsymmorphic symmetry protected nodal lines in the family of two-dimensional (2D) composition tunable materials NbSi$_x$Te$_2$. Here, we theoretically study the plasmonic properties of such nonsymmorphic nodal-line semimetals. We show that the nonsymmorphic character endows the plasmons with extremely strong anisotropy. There exist both intraband and interband plasmon branches. The intraband branch is gapless and has a $q^{1/2}$ dispersion. It is most dispersive and is independent of carrier density in direction normal to the nodal line, whereas along the nodal line, its dispersion is largely suppressed and its frequency scales linearly with carrier density. The interband branches are gapped and their long wavelength limits are connected with van Hove singularities of the band structure. We find that the single particle excitations are strongly suppressed in such systems, which decreases the Landau damping of plasmons. These characters are further verified by first-principles calculations on 2D NbSi$_x$Te$_2$. Interesting features in static screening of charged impurity are also discussed. Our result reveals characteristic plasmons in a class of nonsymmorphic topological semimetals and offers guidance for its experimental detection and possible applications., Comment: 10 pages, 8 figures

We propose a time-reversal-even spin generation in second order of electric fields, which dominates the current induced spin polarization in a wide class of centrosymmetric nonmagnetic materials, and leads to a novel nonlinear spin-orbit torque in magnets. We reveal a quantum origin of this effect from the momentum space dipole of the anomalous spin polarizability. First-principles calculations predict sizable spin generations in several nonmagnetic hcp metals, in monolayer TiTe$_{2}$, and in ferromagnetic monolayer MnSe$_{2}$, which can be detected in experiment. Our work opens up the broad vista of nonlinear spintronics in both nonmagnetic and magnetic systems., Comment: 4 pages, 2 figures

Real Clifford algebras play a fundamental role in the eight real Altland-Zirnbauer symmetry classes and the classification tables of topological phases. Here, we present another elegant realization of real Clifford algebras in the $d$-dimensional spinless rectangular lattices with $\pi$ flux per plaquette. Due to the $T$-invariant flux configuration, real Clifford algebras are realized as projective symmetry algebras of lattice symmetries. Remarkably, $d$ mod $8$ exactly corresponds to the eight Morita equivalence classes of real Clifford algebras with eightfold Bott periodicity, resembling the eight real Altland-Zirnbauer classes. The representation theory of Clifford algebras determines the degree of degeneracy of band structures, both at generic $k$ points and at high-symmetry points of the Brillouin zone. Particularly, we demonstrate that the large degeneracy at high-symmetry points offers a rich resource for forming novel topological states by various dimerization patterns, including a $3$D higher-order semimetal state with double-charged bulk nodal loops and hinge modes, a $4$D nodal surface semimetal with $3$D surface solid-ball zero modes, and $4$D M\"{o}bius topological insulators with a eightfold surface nodal point or a fourfold surface nodal ring. Our theory can be experimentally realized in artificial crystals by their engineerable $\mathbb{Z}_2$ gauge fields and capability to simulate higher dimensional systems., Comment: 8 pages, 6 figures

We propose an intrinsic nonlinear planar Hall effect, which is of band geometric origin, independent of scattering, and scales with the second order of electric field and first order of magnetic field. We show that this effect is less symmetry constrained compared to other nonlinear transport effects and is supported in a large class of nonmagnetic polar and chiral crystals. Its characteristic angular dependence provides an effective way to control the nonlinear output. Combined with first-principles calculations, we evaluate this effect in the Janus monolayer MoSSe and report experimentally measurable results. Our work reveals an intrinsic transport effect, which offers a new tool for material characterization and a new mechanism for nonlinear device application., Comment: 6 pages, 3 figures

Condensed matter systems in low dimensions exhibit emergent physics that does not exist in three dimensions. When electrons are confined to one dimension (1D), some significant electronic states appear, such as charge density wave, spin-charge separations and Su-Schrieffer-Heeger (SSH) topological state. However, a clear understanding of how the 1D electronic properties connects with topology is currently lacking. Here we systematically investigated the characteristic 1D Dirac fermion electronic structure originated from the metallic NbTe$_2$ chains on the surface of the composition-tunable layered compound NbSi$_x$Te$_2$ ($x$ = 0.40 and 0.43) using angle-resolved photoemission spectroscopy. We found the Dirac fermion forms a Dirac nodal line structure protected by the combined $\widetilde{\mathcal{M}}{\rm_y}$ and time-reversal symmetry T and proves the NbSi$_x$Te$_2$ system as a topological semimetal, in consistent with the ab-initio calculations. As $x$ decreases, the interaction between adjacent NbTe2 chains increases and Dirac fermion goes through a dimension-crossover from 1D to 2D, as evidenced by the variation of its Fermi surface and Fermi velocity across the Brillouin zone in consistence with a Dirac SSH model. Our findings demonstrate a tunable 1D Dirac electron system, which offers a versatile platform for the exploration of intriguing 1D physics and device applications., Comment: 24 pages, 4 figures, to be published in npj Quantum Materials

The interplay between magnetism and band topology is a focus of current research on magnetic topological systems. Based on first-principle calculations and symmetry analysis, we reveal multiple intriguing topological states can be realized in a single system EuAgAs, controlled by the magnetic ordering. The material is Dirac semimetal in the paramagnetic state, with a pair of accidental Dirac points. Under different magnetic configurations, the Dirac points can evolve into magnetic triply-degenerate points, magnetic linear and double Weyl points, or being gapped out and making the system a topological mirror semimetal characterized by mirror Chern numbers. The change in bulk topology is also manifested in the surface states, including the surface Fermi arcs and surface Dirac cones. In addition, the antiferromagnetic states also feature a nontrivial Z4 index, implying a higher order topology. These results deepen our understanding of magnetic topological states and provide new perspectives for spintronic applications., Comment: 8 pages,7 figures

To induce intrinsic magnetism in the nominally nonmagnetic carbon materials containing only $s$ and $p$ electrons is an intriguing yet challenging task. Here, based on first-principles electronic structure calculations, we propose a universal approach inspired by Ovchinnikov's rule to guide us the design of a series of imaginative magnetic all-carbon structures. The idea is to combine the differently stacked graphene layers via the acetylenic linkages (-C$\equiv$C-) to obtain a class of two-dimensional (2D) and three-dimensional (3D) carbon networks. With first-principles electronic structure calculations, we confirm the effectiveness of this approach via concrete examples of double-layer ALBG-C14, triple-layer ALTG-C22, and bulk IALG-C30. We show that these materials are antiferromagnetic (AFM) semiconductors with intralayer N\'eel and interlayer AFM couplings. According to the above idea, our work not only provides a promising design scheme for magnetic all-carbon materials, but also can apply to other $\pi$-bonding network systems., Comment: 19 pages, 5 pages, 3 tables

One big achievement in modern condensed matter physics is the recognition of the importance of various band geometric quantities in physical effects. As prominent examples, Berry curvature and the Berry curvature dipole are connected to the linear and the second-order Hall effects, respectively. Here, we show that the Berry connection polarizability (BCP) tensor, as another intrinsic band geometric quantity, plays a key role in the third-order Hall effect. Based on the extended semiclassical formalism, we develop a theory for the third-order charge transport and derive explicit formulas for the third-order conductivity. Our theory is applied to the two-dimensional (2D) Dirac model to investigate the essential features of the BCP and the third-order Hall response. We further demonstrate the combination of our theory with the first-principles calculations to study a concrete material system, the monolayer FeSe. Our work establishes a foundation for the study of third-order transport effects, and reveals the third-order Hall effect as a tool for characterizing a large class of materials and for probing the BCP in band structure., Comment: 7 pages, 4 figures

We study the possibility of triply-degenerate points (TPs) that can be stabilized in spinless crystalline systems. Based on an exhaustive search over all 230 space groups, we find that the spinless TPs can exist at both high-symmetry points and high-symmetry paths, and they may have either linear or quadratic dispersions. For TPs located at high-symmetry points, they all share a common minimal set of symmetries, which is the point group $T$. The TP protected solely by the $T$ group is chiral and has a Chern number of $\pm2$. By incorporating additional symmetries, this TP can evolve into chiral pseudospin-1 point, linear TP without chirality, or quadratic contact TP. For accidental TPs residing on a high-symmetry path, they are not chiral but can have either linear or quadratic dispersions in the plane normal to the path. We further construct effective $k\cdot p$ models and minimal lattice models for characterizing these TPs. Distinguished phenomena for the chiral TPs are discussed, including the extensive surface Fermi arcs and the chiral Landau bands., Comment: 9 pages, 5 figures

The field of two-dimensional topological semimetals, which emerged at the intersection of two-dimensional materials and topological materials, have been rapidly developing in recent years. In this article, we briefly review the progress in this field. Our focus is on the basic concepts and notions, in order to convey a coherent overview of the field. Some material examples are discussed to illustrate the concepts. We discuss the outstanding problems in the field that need to be addressed in future research., Comment: 14 pages, 23 figures

The interplay between structural phase and electronic correlations has been an intriguing topic of research. An prominent example is the pressure-induced uncollapsed to collapsed tetragonal phase transition observed in CaFe$_2$As$_2$, which is accompanied with the emergence of superconductivity in the collapsed phase. Recently, a very similar structural phase transition was discovered in LaFe$_2$As$_2$, but in contrast to CaFe$_2$As$_2$, superconductivity was only observed in the uncollapsed phase, not the collapsed phase. Previous studies have attributed this puzzling observation to the differences in the two materials' band coherence, orbital occupation, and Fermi surface topology. Here, we present a comparative study of LaFe$_2$As$_2$ and CaFe$_2$As$_2$ using the DFT+DMFT method. Surprisingly, we find that although La appears to have a valence higher than Ca, the doped one electron actually primarily resides on the La site. This leads to almost the same total Fe-$3d$ occupancy and electronic correlation strength as well as similar Lifshiftz transition in the Fermi surface topology for the two materials. In addition, we show that the two materials in both structural phases belong to the category of Hund's metals. Our results indicate that the electronic structures of LaFe$_2$As$_2$ and CaFe$_2$As$_2$ are not too different, which further suggest that superconductivity might also be induced in the collapsed phase of LaFe$_2$As$_2$ under similar non-hydrostatic conditions as for CaFe$_2$As$_2$., Comment: 6 pages, 4 figures

In a recent work, new two-dimensional materials, the monolayer MoSi$_{2}$N$_{4}$ and WSi$_{2}$N$_{4}$, have been successfully synthesized in experiment, and several other monolayer materials with the similar structure, such as MoSi$_{2}$As$_{4}$, have been predicted [{\color{blue}Science 369, 670-674 (2020)}]. Here, based on first-principles calculations and theoretical analysis, we investigate the electronic and optical properties of monolayer MoSi$_{2}$N$_{4}$, WSi$_{2}$N$_{4}$ and MoSi$_{2}$As$_{4}$. We show that these materials are semiconductors, with a pair of Dirac-type valleys located at the corners of the hexagonal Brillouin zone. Due to the broken inversion symmetry and the effect of spin-orbit coupling, the valley fermions manifest spin-valley coupling, valley-contrasting Berry curvature, and valley-selective optical circular dichroism. We also construct the low-energy effective model for the valleys, calculate the spin Hall conductivity and the permittivity, and investigate the strain effect on the band structure. Our result reveals interesting valley physics in monolayer MoSi$_{2}$N$_{4}$, WSi$_{2}$N$_{4}$ and MoSi$_{2}$As$_{4}$, suggesting their great potential for valleytronics and spintronics applications., Comment: 10 pages,10 figures

Unconventional Weyl points (WPs), carrying topological charge 2 or higher, possess interesting properties different from ordinary charge-1 WPs, including multiple Fermi arcs that stretch over a large portion of the Brillouin zone. Thus far, such WPs have been observed in chiral materials and acoustic metamaterials, but there has been no clean demonstration in photonics in which the unconventional photonic WPs are separated from trivial bands. We experimentally realize an ideal symmetry-protected photonic charge-2 WP in a three-dimensional topological chiral microwave metamaterial. We use field mapping to directly observe the projected bulk dispersion, as well as the two long surface arcs that form a noncontractible loop wrapping around the surface Brillouin zone. The surface states span a record-wide frequency window of around 22.7% relative bandwidth. We demonstrate that the surface states exhibit a novel topological self-collimation property and are robust against disorder. This work provides an ideal photonic platform for exploring fundamental physics and applications of unconventional WPs., Comment: 6 pages, 4 figures

The interplay between magnetism, band topology, and electronic correlation in low dimensions has been a fascinating subject of research. Here, we propose two-dimensional (2D) material systems which demonstrate such an interesting interplay. Based on first-principles calculations and structural search algorithms, we identify three lowest energy 2D CoSe structures, termed as the $\alpha$-, $\beta$-, and $\gamma$-CoSe. {We show that $\alpha$- and $\beta$-CoSe are two rare examples of 2D antiferromagnetic metals, which are related to their Fermi surfaces nesting features, and meanwhile, $\gamma$-CoSe is a ferromagnetic metal. They possess a range of interesting physical properties, including anisotropic valleys connected by crystalline symmetries, strain-tunable valley polarization, strain-induced metal-semiconductor and/or magnetic phase transitions, as well as topological band features such as the magnetic Weyl point and the magnetic Weyl loop. Remarkably, all the topological features here are robust against spin-orbit coupling.} Some experimental aspects of our predictions have been discussed.

Novel fermions with a pseudospin-1 structure can be realized as emergent quasiparticles in condensed matter systems. Here, we investigate its unusual properties during the Andreev reflection at a normal-metal/superconductor (NS) interface. We show that distinct from the previously studied pseudospin-1/2 and two dimensional electron gas models, the pseudospin-1 fermions exhibit a strongly enhanced Andreev reflection probability, and remarkably, can be further tuned to approach perfect Andreev reflection with unit efficiency for all incident angles, exhibiting a previously unknown {super-Andreev reflection effect}. The super-Andreev reflection leads to perfect transparency of the NS interface that strongly promotes charge injection into the superconductor, and directly manifests as a differential conductance peak which can be readily probed in experiment. Additionally, we find that sizable longitudinal shifts exist in the normal and Andreev reflections of pseudospin-1 fermions. Distinct from the pseudospin-1/2 case, the shift is always in the forward direction in the subgap regime, regardless of whether the reflection is of retro- or specular type., Comment: 8 pages, 7 figures

We propose a graphene device that can generate spin-dependent negative differential resistance (NDR). The device is composed of a sufficiently wide and short graphene and two gated EuO strips deposited on top of it. This scheme avoids graphene edge tailors required by previous proposals. More importantly, we find clear significant of a spin selectivity and a region tunability in the spin-dependent NDR: by changing the top gates of the device, NDR for spin up only, spin down only, or both spins (occurring sequentially) can be respectively realized; meanwhile, the central position of the NDR region in each case can be monotonously tuned in a wide range of bias voltage. These remarkable features are attributed to a gate controllability of the spin-dependent resonant levels in the device hence their deviations from the Fermi energy and Dirac point in the source electrode, respectively. They add a spin and a bias degree of freedom to conventional NDR-based devices, which paves a way for designing a whole new class of NDR circuits., Comment: 8 pages, 6 figures; ACCEPTED by Physical Chemistry Chemical Physics