Enhanced anomalous Nernst effects in ferromagnetic materials driven by Weyl nodes

Based on high-throughput first-principles calculations, we evaluated the anomalous Hall and anomalous Nernst conductivities of 266 transition-metal-based ferromagnetic compounds. Detailed analysis based on the symmetries and Berry curvatures reveals that the origin of singular-like behaviour of anomalous Hall/Nernst conductivities can be mostly attributed to the appearance of Weyl nodes or nodal lines located in the proximity of the Fermi energy, which can be further tailored by external stimuli such as biaxial strains and magnetic fields. Moreover, such calculations are enabled by the automated construction of Wannier functions with a success rate of 92%, which paves the way to perform accurate high-throughput evaluation of the physical properties such as the transport properties using the Wannier interpolationComment: 9 pages, 4 figure

MSGCorep: A package for corepresentations of magnetic space groups

Motivated by easy access to complete corepresentation (corep) data of all the 1651 magnetic space groups (MSGs) in three-dimensional space, we have developed a Mathematica package MSGCorep to provide an offline database of coreps and various functions to manipulate them, based on our previous package SpaceGroupIrep. One can use the package MSGCorep to obtain the elements of any MSG and magnetic little group, to calculate the multiplication of group elements, to obtain the small coreps at any k-point and full coreps of any magnetic k-star for any MSG and show them in a user-friendly table form, to calculate and show the decomposition of direct products of full coreps between any two specified magnetic k-stars, and to determine the small coreps of energy bands. Both single-valued and double-valued coreps are supported. In addition, the 122 magnetic point groups (MPGs) and their coreps are also supported by this package. To the best of our knowledge, MSGCorep is the first package that is able to calculate the direct product of full coreps for any MSG and able to determine small coreps of energy bands for general purpose. In a word, the MSGCorep package is an offline database and tool set for MSGs, MPGs, and their coreps, and it is very useful to study the symmetries in magnetic and nonmagnetic materials.Comment: 23 pages, 7 figures, 6 tables, 1 supplementary materia

Hourglass Charge-Three Weyl Phonons

Unconventional Weyl point with nonlinear dispersion features higher topological charge $|{\cal{C}}|>1$ and multiple topologically protected Fermi arc states at its boundary. As a novel topological state, it has been attracting widespread attention. However, the unconventional Weyl point with $|{\cal{C}}|=3$ has not yet been reported in realistic materials, even though it has been theoretically proposed for more than a decade. In this work, based on first-principles calculations and theoretical analysis, we predict the existing material, $\rm\alpha$-LiIO$_3$ as the first realistic example with this unconventional Weyl point. Particularly, in the phonon spectra of $\rm\alpha$-LiIO$_3$, two Weyl points with ${\cal{C}}=-3$, connected by time-reversal symmetry, appear at the neck crossing-point of a hourglass-type band, leading to two hourglass charge-3 Weyl phonons. The symmetry protection and the associated novel triple- and sextuple-helicoid surface arc states of the hourglass charge-3 Weyl phonons are revealed. Our results uncover a hidden topological character of $\rm\alpha$-LiIO$_3$ and also show that the phonon spectra is a great platform for exploring unconventional topological states

Quadratic nodal point in a two-dimensional noncollinear antiferromagnet

Quadratic nodal point (QNP) in two dimensions has so far been reported only in nonmagnetic materials and in the absence of spin-orbit coupling. Here, by first-principles calculations and symmetry analysis, we predict stable QNP near Fermi level in a two-dimensional kagome metal-organic framework material, Cr$_3$(HAB)$_2$, which features noncollinear antiferromagnetic ordering and sizable spin-orbit coupling. Effective kp and lattice models are constructed to capture such magnetic QNPs. Besides QNP, we find Cr$_3$(HAB)$_2$ also hosts six magnetic linear nodal points protected by mirror as well as $C_{2z}T$ symmetry. Properties associated to these nodal points, such as topological edge states and quantized optical absorbance, are discussed

Magnetic eight-fold nodal-point and nodal-network fermions in MnB2

Realizing topological semimetal states with novel emergent fermions in magnetic materials is a focus of current research. Based on first-principle calculations and symmetry analysis, we reveal interesting magnetic emergent fermions in an existing material MnB2. In the temperature range from 157 K to 760 K, MnB2 is a collinear antiferromagnet. We find the coexistence of eightfold nodal points and nodal net close to the Fermi level, which are protected by the spin group in the absence of spin-orbit coupling. Depending on the Neel vector orientation, consideration of spin-orbit coupling will either open small gaps at these nodal features, or transform them into magnetic linear and quadratic Dirac points and nodal rings. Below 157 K, MnB2 acquires weak ferromagnetism due to spin tilting. We predict that this transition is accompanied by a drastic change in anomalous Hall response, from zero above 157 K to 200 $\Omega\cdot \text{cm}^{-1}$ below 157 K.Comment: 5 figures and 7 page

Fully spin-polarized nodal loop semimetals in alkaline-metal monochalcogenide monolayers

Topological semimetals in ferromagnetic materials have attracted enormous attention due to the potential applications in spintronics. Using the first-principles density functional theory together with an effective lattice model, here we present a new family of topological semimetals with a fully spin-polarized nodal loop in alkaline-metal monochalcogenide $MX$ ($M$ = Li, Na, K, Rb, Cs; $X$ = S, Se, Te) monolayers. The half-metallic ferromagnetism can be established in $MX$ monolayers, in which one nodal loop formed by two crossing bands with the same spin components is found at the Fermi energy. This nodal loop half-metal survives even when considering the spin-orbit coupling owing to the symmetry protection provided by the $\mathcal{M}_{z}$ mirror plane. The quantum anomalous Hall state and Weyl-like semimetal in this system can be also achieved by rotating the spin from the out-of-plane to the in-plane direction. The $MX$ monolayers hosting rich topological phases thus offer an excellent materials platform for realizing the advanced spintronics concepts

Lattice Boltzmann Phase Field Simulations of Droplet Slicing

ACKNOWLEDGEMENT This research was sponsored by Shanghai Sailing Program (No. 20YF1416000) and SUES Distinguished Overseas Professor Program.Peer reviewedPostprin

Third-order charge transport in a magnetic topological semimetal

Magnetic topological materials and their physical signatures are a focus of current research. Here, by first-principles calculations and symmetry analysis, we reveal topological semimetal states in an existing antiferromagnet ThMn2Si2. Depending on the N\'eel vector orientation, the topological band crossings near the Fermi level form either a double-nodal loop or two pairs of Dirac points,which are all fourfold degenerate and robust under spin-orbit coupling. These topological features produce large Berry connection polarizability, which leads to enhanced nonlinear transport effects. Particularly, we evaluate the third order current response, which dominates the transverse charge current. We show that the nonlinear response can be much more sensitive to topological phase transitions than linear response, which offers a powerful tool for characterizing magnetic topological semimetals.Comment: 5 pages, 5 figure