The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts have been extended into phonons, boosting the birth of topological pho
nonics (TPs). Here, we present a high-throughput screening and data-driven approach to compute and evaluate TPs among over 10,000 materials. We have clarified 5014 TP materials and classified them into single Weyl, high degenerate Weyl, and nodal-line (ring) TPs. Among them, three representative cases of TPs have been discussed in detail. Furthermore, we suggest 322 TP materials with potential clean nontrivial surface states, which are favorable for experimental characterizations. This work significantly increases the current library of TP materials, which enables an in-depth investigation of their structure-property relations and opens new avenues for future device design related to TPs.
Recent experimental realizations of the topological semimetal states in several monolayer systems are very attractive because of their exotic quantum phenomena and technological applications. Based on first-principles density-functional theory calcul
ations including spin-orbit coupling, we here explore the drastically different two-dimensional (2D) topological semimetal states in three monolayers Cu$_2$Ge, Fe$_2$Ge, and Fe$_2$Sn, which are isostructural with a combination of the honeycomb Cu or Fe lattice and the triangular Ge or Sn lattice. We find that (i) the nonmagnetic (NM) Cu$_{2}$Ge monolayer having a planar geometry exhibits the massive Dirac nodal lines, (ii) the ferromagentic (FM) Fe$_2$Ge monolayer having a buckled geometry exhibits the massive Weyl points, and (iii) the FM Fe$_2$Sn monolayer having a planar geometry and an out-of-plane magnetic easy axis exhibits the massless Weyl nodal lines. It is therefore revealed that mirror symmetry cannot protect the four-fold degenerate Dirac nodal lines in the NM Cu$_{2}$Ge monolayer, but preserves the doubly degenerate Weyl nodal lines in the FM Fe$_{2}$Sn monolayer. Our findings demonstrate that the interplay of crystal symmetry, magnetic easy axis, and band topology is of importance for tailoring various 2D topological states in Cu$_2$Ge, Fe$_2$Ge, and Fe$_2$Sn monlayers.
Beryllium was recently discovered to harbor a Dirac nodal line (DNL) in its bulk phase and the DNL-induced non-trivial drumhead-like surface states (DNSSs) on its (0001) surface, rationalizing several already-existing historic puzzles [Phys. Rev. Let
t., textbf{117}, 096401 (2016)]. However, to date the underlying mechanism, as to why its (0001) surface exhibits an anomalously large electron-phonon coupling effect ($lambda_{e-ph}^s$ $approx$ 1.0), remains unresolved. Here, by means of first-principles calculations we have evidenced that the coupling of the DNSSs with the phononic states mainly contributes to its novel surface emph{e-ph} enhancement. Besides that the experimentally observed $lambda_{e-ph}^s$ and the main Eliashberg coupling function (ECF) peaks have been reproduced well, we have decomposed the ECF, $alpha^{2}$$F$(emph{k},textbf{emph{q}};emph{v}), and the emph{e-ph} coupling strength $lambda(emph{k},textbf{emph{q}};emph{v})$ as a function of each electron momentum (emph{k}), each phonon momentum (textbf{emph{q}}) and each phonon mode ($v$), evidencing the robust connection between the DNSSs and both $alpha^{2}$$F$(emph{k},textbf{emph{q}};emph{v}) and $lambda(emph{k},textbf{emph{q}};emph{v})$. The results reveal the strong emph{e-ph} coupling between the DNSSs and the phonon modes, which contributes over 80$%$ of the $lambda_{e-ph}^s$ coefficient on the Be (0001) surface. It highlights that the anomalously large emph{e-ph} coefficient on the Be (0001) surface can be attributed to the presence of its DNL-induced DNSSs, clarifying the long-term debated mechanism.
By means of first-principles calculations and modeling analysis, we have predicted that the traditional 2D-graphene hosts the topological phononic Weyl-like points (PWs) and phononic nodal line (PNL) in its phonon spectrum. The phonon dispersion of g
raphene hosts three type-I PWs (both PW1 and PW2 at the BZ corners emph{K} and emph{K}, and PW3 locating along the $Gamma$-emph{K} line), one type-II PW4 locating along the $Gamma$-emph{M} line, and one PNL surrounding the centered $Gamma$ point in the $q_{x,y}$ plane. The calculations further reveal that Berry curvatures are vanishingly zero throughout the whole BZ, except for the positions of these four pairs of Weyl-like phonons, at which the non-zero singular Berry curvatures appear with the Berry phase of $pi$ or -$pi$, confirming its topological non-trivial nature. The topologically protected non-trivial phononic edge states have been also evidenced along both the zigzag-edged and armchair-edged boundaries. These results would pave the ways for further studies of topological phononic properties of graphene, such as phononic destructive interference with a suppression of backscattering and intrinsic phononic quantum Hall-like effects.
Topological semimetals with several types of three-dimensional (3D) fermion of electrons, such as Dirac fermions, Weyl fermions, Dirac nodal lines and triply degenerate nodal points have been theoretically predicted and then experimentally discovered
in the electronic structures of a series of solid crystals. In analogy of various typical fermions, topological mechanical states with two type of bosons, Dirac and Weyl bosons, were also experimentally reported in some macroscopic systems of kHz frequency and with a type of doubly-Weyl phonons in atomic vibrational framework of THz frequency of solid crystal was also recently predicted. However, to date no triply degenerate nodal point of phonon beyond the conventional Dirac, Weyl and doubly-Weyl phonons has been reported. Here, through first-principles calculations, we have reported on the prediction that the WC-type TiS, ZrSe, and HfTe commonly host the unique triply degenerate nodal point of phonon in THz frequency due to the occurrence of the phonon band inversion between the doubly degenerate planar vibrational mode and the singlet vertical vibrational mode at the boundary A point of the bulk Brillouin zone. Quasiparticle excitations near this triply degenerate nodal point of phonons are three-component bosons, different from the known classifications. The underlying mechanism can be attributed to the leading role of the comparable atomic masses of constituent elements in compounds in competition with the interatomic interaction. Additionally, the electronic structures in their bulk crystals exhibit the coexisted triply degenerate nodal point and Weyl fermions. The novel coexistence of three-component bosons, three-component fermions and Weyl fermions in these materials thus suggest an enriched platform for studying the interplay between different types of fermions and bosons.
