Response properties that are purely intrinsic to physical systems are of paramount importance in physics research, as they probe fundamental properties of band structures and allow quantitative calculation and comparison with experiment. For anomalou
s Hall transport in magnets, an intrinsic effect can appear at the second order to the applied electric field. We show that this intrinsic second-order anomalous Hall effect is associated with an intrinsic band geometric property -- the dipole moment of Berry-connection polarizability (BCP) in momentum space. The effect has scaling relation and symmetry constraints that are distinct from the previously studied extrinsic contributions. Particularly, in antiferromagnets with $mathcal{PT}$ symmetry, the intrinsic effect dominates. Combined with first-principles calculations, we demonstrate the first quantitative evaluation of the effect in the antiferromagnet Mn$_{2}$Au. We show that the BCP dipole and the resulting intrinsic second-order conductivity are pronounced around band near degeneracies. Importantly, the intrinsic response exhibits sensitive dependence on the N{e}el vector orientation with a $2pi$ periodicity, which offers a new route for electric detection of the magnetic order in $mathcal{PT}$-invariant antiferromagnets.
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 Berry curvature dipole are connected to the linear and th
e 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 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.
Topological phonons in crystalline materials have been attracting great interest. However, most cases studied so far are direct generalizations of the topological states from electronic systems. Here, we reveal a novel class of topological phonons --
the symmetry-enforced nodal-chain phonons, which manifest features unique for phononic systems. We show that with $D_{2d}$ little co-group at a non-time-reversal-invariant-momentum point, the phononic nodal chain is guaranteed to exist owing to the vector basis symmetry of phonons, which is a unique character distinct from electronic and other systems. Combined with the spinless character, this makes the proposed nodal-chain phonons enforced by symmorphic crystal symmetries. We further screen all 230 space groups, and find five candidate groups. Interestingly, the nodal chains in these five groups exhibit two different patterns: for tetragonal systems, they are one-dimensional along the fourfold axis; for cubic systems, they form a three-dimensional network structure. Based on first-principles calculations, we identify K$_{2}$O as a realistic material hosting almost ideal nodal-chain phonons. We show that the effect of LO-TO splitting, another unique feature for phonons, helps to expose the nodal-chain phonons in K$_{2}$O in a large energy window. In addition, all the five candidate groups have spacetime inversion symmetry, so the nodal chains also feature a quantized $pi$ Berry phase. This leads to drumhead surface phonon modes that must exist on multiple surfaces of a sample.
Recently, intensive studies have revealed fascinating physics, such as charge density wave and superconducting states, in the newly synthesized kagome-lattice materials $A$V$_3$Sb$_5$ ($A$=K, Rb, Cs). Despite the rapid progress, fundamental aspects l
ike the magnetic properties and electronic correlations in these materials have not been clearly understood yet. Here, based on the density functional theory plus the single-site dynamical mean-field theory calculations, we investigate the correlated electronic structure and the magnetic properties of the KV$_3$Sb$_5$ family materials in the normal state. We show that these materials are good metals with weak local correlations. The obtained Pauli-like paramagnetism and the absence of local moments are consistent with recent experiment. We reveal that the band crossings around the Fermi level form three groups of nodal lines protected by the spacetime inversion symmetry, each carrying a quantized $pi$ Berry phase. Our result suggests that the local correlation strength in these materials appears to be too weak to generate unconventional superconductivity, and non-local electronic correlation might be crucial in this kagome system.
Anisotropy is a general feature in materials. Strong anisotropy could lead to interesting physical properties and useful applications. Here, based on first-principles calculations and theoretical analysis, we predict a stable two-dimensional (2D) mat
erial---the monolayer MoOCl$_2$, and show that it possesses intriguing properties related to its high anisotropy. Monolayer MoOCl$_2$ can be readily exfoliated from the van der Waals layered bulk, which has already been synthesized. We show that a high in-plane anisotropy manifests in the structural, phononic, mechanical, electronic, and optical properties of monolayer MoOCl$_2$. The material is a metal with highly anisotropic Fermi surfaces, giving rise to open orbits at the Fermi level, which can be probed in magneto-transport. Remarkably, the combination of high anisotropy and metallic character makes monolayer MoOCl$_2$ an almost ideal hyperbolic material. It has two very wide hyperbolic frequency windows from 0.41 eV (99 THz) to 2.90 eV (701 THz), and from 3.63 eV (878 THz) to 5.54 eV (1340 THz). The former window has a large overlap with the visible spectrum, and the dissipation for most part of this window is very small. The window can be further tuned by the applied strain, such that at a chosen frequency, a transition between elliptic and hyperbolic character can be induced by strain. Our work discovers a highly anisotropic 2D metal with extraordinary properties, which holds great potential for electronic and optical applications.
A characteristic of a Fermi liquid is the T^2 dependence of its resistivity, sometimes referred to as the Baber law. However, for most metals, this behavior is only restricted to very low temperatures, usually below 20 K. Here, we experimentally demo
nstrate that for the single-crystal van der Waals layered material MoOCl2, the Baber law holds in a wide temperature range up to ~120 K, indicating that the electron-electron scattering plays a dominant role in this material. Combining with the specific heat measurement, we find that the modified Kadowaki-Woods ratio of the material agrees well with many other strongly correlated metals. Furthermore, in the magneto-transport measurement, a colossal magneto-resistance is observed, which reaches ~350% at 9 T and displays no sign of saturation. With the help of first-principles calculations, we attribute this behavior to the presence of open orbits on the Fermi surface. We also suggest that the dominance of electron-electron scattering is related to an incipient charge density wave state of the material. Our results establish MoOCl2 as a strongly correlated metal and shed light on the underlying physical mechanism, which may open a new path for exploring the effects of electron-electron interaction in van der Waals layered structures.
We propose an orbital magnetothermal effect wherein a temperature gradient generates an orbital magnetization (OM) for Bloch electrons, and we present a unified theory for electrically and thermally induced OM, valid for both metals and insulators. W
e reveal that there exists an intrinsic response of OM, for which the susceptibilities are completely determined by the band geometric quantities such as interband Berry connections, interband orbital moments, and the quantum metric. The theory can be readily combined with first-principles calculations to study real materials. As an example, we calculate the OM response in CrI$_{3}$ bilayers, where the intrinsic contribution dominates. The temperature scaling of intrinsic and extrinsic responses, the effect of phonon drag, and the phonon angular momentum contribution to OM are discussed.
Two-dimensional materials offer opportunities for unravelling unprecedented ordered states at single layer limit. Among such ordered states, Mott phase is rarely explored. Here, we report the Mott phase in van der Waals chromium (II) iodide (CrI2) fi
lms. High quality CrI2 films with atomically flat surface and macro size are grown on graphitized 6H-SiC(0001) substrate by molecular beam epitaxy. By in situ low temperature scanning tunneling microscopy and spectroscopy (STM/STS), we reveal that the film has a band gap as large as ~3.2 eV, which is nearly thickness independent. Density functional plus dynamic mean field theory calculations suggest that CrI2 films may be a strong Mott insulator with a ferromagnetically ordered ground state. The Mott phase is corroborated by the spectral band splitting, that is consistent with the extended Hubbard model, and gap reduction at charge dopants. Our study provides a platform for studying correlated electron states at single layer limit.
High resolution angle-resolved photoemission measurements have been carried out on transition metal dichalcogenide PdTe2 that is a superconductor with a Tc at 1.7 K. Combined with theoretical calculations, we have discovered for the first time the ex
istence of topologically nontrivial surface state with Dirac cone in PbTe2 superconductor. It is located at the Brillouin zone center and possesses helical spin texture. Distinct from the usual three-dimensional topological insulators where the Dirac cone of the surface state lies at the Fermi level, the Dirac point of the surface state in PdTe2 lies deep below the Fermi level at ~1.75 eV binding energy and is well separated from the bulk states. The identification of topological surface state in PdTe2 superconductor deep below the Fermi level provides a unique system to explore for new phenomena and properties and opens a door for finding new topological materials in transition metal chalcogenides.
