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Register a new userGroup-theoretical classification of multipole order: emergent responses and candidate materials
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The multipole moment is an established concept of electrons in solids. Entanglement of spin, orbital, and sublattice degrees of freedom is described by the multipole moment, and spontaneous multipole order is a ubiquitous phenomenon in strongly correlated electron systems. In this paper, we present group-theoretical classification theory of multipole order in solids. Intriguing duality between the real space and momentum space properties is revealed for odd-parity multipole order which spontaneously breaks inversion symmetry. Electromagnetic responses in odd-parity multipole states are clarified on the basis of the classification theory. A direct relation between the multipole moment and the magnetoelectric effect, Edelstein effect, magnetopiezoelectric effect, and dichromatic electron transport is demonstrated. More than 110 odd-parity magnetic multipole materials are identified by the group-theoretical analysis. Combining the list of materials with the classification tables of multipole order, we predict emergent responses of the candidate materials.
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Significant progress in many classes of materials could be made with the availability of experimentally-derived large datasets composed of atomic identities and three-dimensional coordinates. Methods for visualizing the local atomic structure, such as atom probe tomography (APT), which routinely generate datasets comprised of millions of atoms, are an important step in realizing this goal. However, state-of-the-art APT instruments generate noisy and sparse datasets that provide information about elemental type, but obscure atomic structures, thus limiting their subsequent value for materials discovery. The application of a materials fingerprinting process, a machine learning algorithm coupled with topological data analysis, provides an avenue by which here-to-fore unprecedented structural information can be extracted from an APT dataset. As a proof of concept, the material fingerprint is applied to high-entropy alloy APT datasets containing body-centered cubic (BCC) and face-centered cubic (FCC) crystal structures. A local atomic configuration centered on an arbitrary atom is assigned a topological descriptor, with which it can be characterized as a BCC or FCC lattice with near perfect accuracy, despite the inherent noise in the dataset. This successful identification of a fingerprint is a crucial first step in the development of algorithms which can extract more nuanced information, such as chemical ordering, from existing datasets of complex materials.
Spin-gapless semimetals (SGSMs), which generate 100% spin polarization, are viewed as promising semi-half-metals in spintronics with high speed and low consumption. We propose and characterize a new $mathbb{Z_{mathrm{2}}}$ class of topological nodal line (TNL) in SGSMs. The proposed TNLSGSMs are protected by space-time inversion symmetry or glide mirror symmetry with two-dimensional (2D) fully spin-polarized nearly flat surface states. Based on first-principles calculations and effective model analysis, a series of high-quality materials with $textit{R}overline{3}textit{c}$ and $textit{R}{3}textit{c}$ space groups are predicted to realize such TNLSGSMs (chainlike). The 2D fully spin-polarized nearly flat surface states may provide a route to achieving equal spin pairing topological superconductivity as well as topological catalysts.
We investigate the optical response of strongly disordered quantum Hall states in two-dimensional Dirac materials and find qualitatively different effects in the radiation properties of the bulk versus the edge. We show that the far-field radiation from the edge is characterized by large multipole moments (> 50) due to the efficient transfer of angular momentum from the electrons into the scattered light. The maximum multipole transition moment is a direct measure of the coherence length of the edge states. Accessing these multipole transitions would provide new tools for optical spectroscopy and control of quantum Hall edge states. On the other hand, the far-field radiation from the bulk appears as random dipole emission with spectral properties that vary with the local disorder potential. We determine the conditions under which this bulk radiation can be used to image the disorder landscape. Such optical measurements can probe sub-micron length scales over large areas and provide complementary information to scanning probe techniques. Spatially resolving this bulk radiation would serve as a novel probe of the percolation transition near half-filling.
Ever since its publication, the Griffith theory is the most widely used criterion for estimating the ideal strength and fracture strength of materials depending on whether the materials contain cracks or not. A Griffith strength limit of ~E/9 is the upper bound for ideal strengths of materials. With the improved quality of fabricated samples and the power of computational modeling, people have recently reported the possibility of exceeding the ideal strength predicted by the Griffith theory. In this study, a new strength criterion was established based on the stable analysis of thermodynamical systems; then first-principles density functional theory (DFT) is used to study the ideal strength of four materials (diamond, c-BN, Cu, and CeO2) under uniaxial tensile loading along the [100], [110], and [111] low-index crystallographic directions. By comparing the ideal strengths between DFT results and the Griffith theory, it is found that the Griffith theory fails in all the four materials. Further analysis of the fracture mechanism demonstrates that the failure of the Griffith theory is because the ideal strength point does not correspond to creating of new surfaces, which is against the Griffith assumption that the crack intrinsically exists all the time; the failure point corresponds to the crack at the start of propagation.
We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases large band gaps can be found to open up, whereas in other cases a semimetallic behavior is found. Formation energies indicate that under ambient conditions, sp$^3$ and mixed sp$^2$/sp$^3$ systems will form. The results presented allow us to propose that by careful tuning of the relative concentration of the adsorbed atoms, it should be possible to tune the band gap of graphXene to take any value between 0 and 6.4 eV.
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