Search

Based on the dimension of degeneracy, topological electronic systems can roughly be divided into three parts: nodal point, line and surface materials corresponding to zero-, one- and two-dimensional degeneracy, respectively. In parallel to electronic systems, the concept of topology was extended to phonons, promoting the birth of topological phonons. Till date, few nodal point, line and surface phonons candidates have been predicted in solid-state materials. In this study, based on symmetry analysis and first-principles calculation, for the first time, we prove that zero-, one- and two-dimensional degeneracy co-exist in the phonon dispersion of one single realistic solid-state material SnO$_2$ with \textit{P}4$_2$/\textit{mnm} structure. In contrast to the previously reported electronic systems, the topological phonons observed in SnO$_2$ are not restricted by the Pauli exclusion principle, and they experience negligible spin-orbit coupling effect. Hence, SnO$_2$ with multiple dimensions of degeneracy phonons is a good platform for studying the entanglement among nodal point, line and surface phonons. Moreover, obvious phonon surface states are visible, which is beneficial for experimental detection.

Experimentally synthesized perovskite-type YRh$_{3}$B with a $Pm\bar{3}m$ type structure was proposed as a novel topological material (TM) via first-principles calculations and the low-energy $k\cdot p$ effective Hamiltonian, which has a quadratic contact triple point (QCTP) at point $\Gamma$ and six pairs of open nodal lines (NLs) of the hybrid type. Clear surface states observed in the surface spectrum confirmed the topological states. When spin-orbit coupling was considered, the QCTP at $\Gamma$ transferred to the quadratic-type Dirac nodal point (NP). Under 1$\%$ tetragonal strained lattice constants, YRh$_{3}$B hosted richer topological states, including a quadratic-type two-fold degenerate NP, six pairs of open NLs of the hybrid type, and two closed NLs of type I and hybrid type. Moreover, it was proved that the NLs of YRh$_{3}$B at its strained lattice constants contain all types of band-crossing points (BCPs) (i.e., type I, type II, and critical type). Such rich types of NP and NL states in one compound make it potentially applicable for multifunctional electronic devices as well as an appropriate platform to study entanglement among topological states.

In parallel to electronic systems, the concept of topology has been extended to phonons, which has led to the birth of topological phonons. Very recently, nodal point phonons, nodal line phonons, and nodal surface phonons have been proposed, and a handful of candidate materials have been predicted in solid-state materials. In this work, based on symmetry analysis and first-principles calculations, we propose that hourglass Weyl nodal line (HWNL) phonons and Dirac nodal line (DNL) phonons coexist in the phonon dispersion of a single material, KCuS, with a $Pnma$-type structure. The HWNLs and DNLs are relatively flat in frequency and well separated from other phonon bands. The corresponding topological phonon surface states appear only in the [100] and [001] surfaces, unlike those of typical phononic nodal-line materials. The reason for this phenomenon is explained based on Zak phase calculations. Our work, for the first time, proves that phononic nodal lines with different types of degeneracies can be achieved in one single material. Thus, KCuS can be viewed as a good platform to investigate the entanglement between HWNL phonons and DNL phonons.

Condensed matter systems contain both fermionic and bosonic quasiparticles. Owing to the constraint imposed by the Fermi level, ideal material candidate for the emergent particles with higher-dimensional degeneracy manifold (i.e., nodal lines and nodal surfaces) has not been found in electronic systems. This paper demonstrates that according to the first-principle calculations and symmetry analysis, realistic ternary nitride Li$_6$WN$_4$ features ideal (nearly flat) nodal-surface and nodal-line structures in its phonon spectra. These nodal degeneracies are shaped like lanterns, and their existence is guaranteed by nonsymmorphic symmetry. The corresponding topological phonon surface state covers exactly half the surface Brillouin zone (BZ) and can thereby be distinguished from those of conventional nodal-line and nodal-surface semimetals. The results of our study demonstrate the existence of ideal lantern-like phonons in realistic materials, which enriches the classification of topological quantum phases and provides a good basis for investigating the interaction between nodal-line and nodal-surface phonons in a single material.

Three-, four-, and six-fold excitations have significantly extended the subjects of condensed matter physics. There is an urgent need for a realistic material that can have coexisting 3-, 4-, and 6-fold excitations. However, these materials are uncommon because these excitations in electronic systems are usually broken by spin-orbit coupling (SOC) and normally far from the Fermi level. Unlike the case in electronic systems, the phonon systems with negligible SOC effect, not constrained by the Pauli exclusion principle, provide a feasible platform to realize these excitations in a wide frequency range. Hence, in this work, we demonstrate by first-principle calculations and symmetry analysis that perfect 3-, 4-, 6-fold excitations appear in the phonon dispersion rather than the band structures of Zr3Ni3Sb4, which is a well-known indirect-gap semiconductor with an Y3Au3Sb4-type structure. This material features 3-fold quadratic contact triple-point phonon, 4-fold Dirac point phonon, and 6-fold point phonon. Moreover, these nodal-point phonons are very robust to uniform strain. Two obvious phonon surface arcs of the [001] plane are extended in the whole Brillouin zone, which will facilitate their detection in future experimental studies. The current work provides an ideal model to investigate the rich excitations in a single material.

We report a configuration strategy for improving the thermoelectric (TE) performance of two-dimensional (2D) transition metal dichalcogenide (TMDC) WS2 based on the experimentally prepared WS2/WSe2 lateral superlattice (LS) crystal. On the basis of density function theory combined with Boltzmann transport equation, we show that the TE figure of merit zT of monolayer WS2 is remarkably enhanced when forming into a WS2/WSe2 LS crystal. This is primarily ascribed to the almost halved lattice thermal conductivity due to the enhanced anharmonic processes. Electronic transport properties parallel (xx) and perpendicular (yy) to the superlattice period are highly symmetric for both p- and n-doped LS owing to the nearly isotropic lifetime of charger carriers. The spin-orbital effect causes a significant split of conduction band and leads to three-fold degenerate sub-bands and high density of states (DOS), which offers opportunity to obtain the high n-type Seebeck coefficient (S). Interestingly, the separated degenerate sub-bands and upper conduction band in monolayer WS2 form a remarkable stairlike DOS, yielding a higher S. The hole carriers with much higher mobility than electrons reveal the high p-type power factor and the potential to be good p-type TE materials with optimal zT exceeds 1 at 400K in WS2/WSe2 LS.

Novel materials with both topological nontrivial states and superconductivity have attracted considerable attention in recent years. Single-crystal FeB4 was recently synthesized and demonstrated to exhibit superconductivity at temperatures lower than 2.9 K, and its nanoindentation hardness was measured to be 65 GPa. In this study, based on first-principles calculation and the low-energy kp effective Hamiltonian, we found that this Pnnm-type superhard FeB4 superconductor hosts topological behaviors with intersecting nodal rings (INRs) in the k_x=0 and k_z=0 planes and nodal wall states in the k_y= {\pi} and k_z= {\pi} planes. The observed surface drum-head-like (D-H-L) states on the [100] and [001] surfaces confirmed the presence of INR states in this system. According to our investigation results, FeB4, with its superconductivity, superior mechanical behaviors, one-dimensional (1D) and two-dimensional topological elements, and D-H-L surface states, is an existing single-phase target material that can be used to realize the topological superconducting state in the near future., Comment: 6 page, 8 figures

Here, we systematically investigate the structure, phase stability, half-metallicity, and topological electronic structure for a new topological spintronic material NaV2O4. The material has a tetragonal structure with excellent dynamical and thermal stabilities. It shows a half-metallic ground state, where only the spin-up bands present near the Fermi level. These bands form a Weyl nodal line close to the Fermi level, locating in the kz = 0 plane. The nodal line is robust against SOC, under the protection of the mirror symmetry. The nodal line band structure is very clean, thus the drumhead surface states can be clearly identified. Remarkably, the nodal line and drumhead surface states have the 100% spin polarization, which are highly desirable for spintronics applications. In addition, by shifting the magnetic field in-plane, we find that the Weyl nodal line can transform into single pair of Weyl nodes. The Weyl-line and Weyl-node fermions in the bulk, as well as the drumhead fermions on the surface are all fully spin-polarized, which may generate new physical properties and promising applications., Comment: 8 pages, 9 figures