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Register a new userTopological Crystalline Transition Metals: Strained W, Ta, Mo, and Nb
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In a joint theoretical and experimental investigation we show that a series of transition metals with strained body-centered cubic lattice ---W, Ta, Nb, and Mo--- host surface states that are topologically protected by mirror symmetry. Our finding extends the class of topologically nontrivial systems by topological crystalline transition metals. The investigation is based on independent calculations of the electronic structures and of topological invariants, the results of which agree with established properties of the Dirac-type surface state in W(110). To further support our prediction, we investigate both experimentally by spin-resolved inverse photoemission and theoretically an unoccupied topologically nontrivial surface state in Ta(110).
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The family of two-dimensional transition metal carbides, so called MXenes, has recently found new members with ordered double transition metals M$_2$M$$C$_2$, where M$$ and M$$ stand for transition metals. Here, using a set of first-principles calculations, we demonstrate that some of the newly added members, oxide M$_2$M$$C$_2$ (M$$= Mo, W; M$$= Ti, Zr, Hf) MXenes, are topological insulators. The nontrivial topological states of the predicted MXenes are revealed by the $Z_2$ index, which is evaluated from the parities of the occupied bands below the Fermi energy at time reversal invariant momenta, and also by the presence of the edge states. The predicted M$_2$M$$C$_2$O$_2$ MXenes show nontrivial gaps in the range of 0.041 -- 0.285 eV within the generalized gradient approximation and 0.119 -- 0.409 eV within the hybrid functional. The band gaps are induced by the spin-orbit coupling within the degenerate states with $d_{x^2-y^2}$ and $d_{xy}$ characters of M$$ and M$$, while the band inversion occurs at the $Gamma$ point among the degenerate $d_{x^2-y^2}$/$d_{xy}$ orbitals and a non-degenerate $d_{3z^2-r^2}$ orbital, which is driven by the hybridization of the neighboring orbitals. The phonon dispersion calculations find that the predicted topological insulators are structurally stable. The predicted W-based MXenes with large band gaps might be suitable candidates for many topological applications at room temperature. In addition, we study the electronic structures of thicker ordered double transition metals M$_2$M$_2$C$_3$O$_2$ (M$$= Mo, W; M$$= Ti, Zr, Hf) and find that they are nontrivial topological semimetals.
Two-dimensional topological insulators and two-dimensional materials with ferroelastic characteristics are intriguing materials and many examples have been reported both experimentally and theoretically. Here, we present the combination of both features - a two-dimensional ferroelastic topological insulator that simultaneously possesses ferroelastic and quantum spin Hall characteristics. Using first-principles calculations, we demonstrate Janus single-layer MSSe (M=Mo, W) stable two-dimensional crystals that show the long-sought ferroelastic topological insulator properties. The material features low switching barriers and strong ferroelastic signals, beneficial for applications in nonvolatile memory devices. Moreover, their topological phases harbor sizeable nontrivial band gaps, which supports the quantum spin Hall effect. The unique coexistence of excellent ferroelastic and quantum spin Hall phases in single-layer MSSe provides extraordinary platforms for realizing multi-purpose and controllable devices.
We performed comparable polarized Raman scattering studies of MoTe2 and WTe2. By rotating crystals to tune the angle between the principal axis of the crystals and the polarization of the incident/scattered light, we obtained the angle dependence of the intensities for all the observed modes, which is perfectly consistent with careful symmetry analysis. Combining these results with first-principles calculations, we clearly identified the observed phonon modes in the different phases of both crystals. Fifteen Raman-active phonon modes (10Ag+5Bg) in the high-symmetry phase 1T-MoTe2 (300 K) were well assigned, and all the symmetry-allowed Raman modes (11A1+6A2) in the low-symmetry phase Td-MoTe2 (10 K) and 12 Raman phonons (8A1+4A2) in Td-WTe2 were observed and identified. The present work provides basic information about the lattice dynamics in transition-metal dichalcogenides and may shed some light on the understanding of the extremely large magnetoresistance (MR) in this class of materials.
Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density approximation)$+U$, which has recently been suggested as the more desirable choice than LSDA (local spin density approximation)$+U$, we examine the band structure in comparison with the previous prediction based on the spin-polarized version of functional and with the prototypical $J_text{eff}$=1/2 material Sr$_2$IrO$_4$. It is found that the previously suggested $J_text{eff}$=1/2 and 3/2 band characters remain valid still in LDA$+U$ calculations while the use of charge-only density causes some minor differences. Our result provides the further support for the novel molecular $J_text{eff}$ state in this series of materials, which can hopefully motivate the future exploration toward its verification and the further search for new functionalities.
Manipulating crystal structure and the corresponding electronic properties in topological quantum materials provides opportunities for the exploration of exotic physics and practical applications. As prototypical topological materials, the bulk MoTe2 and WTe2 are identified to be Weyl semimetals and higher-order topological insulators. The non-centrosymmetric interlayer stacking in MoTe2 and WTe2 causes the Weyl semimetal phase while the intralayer Peierls distortion causes the higher-order topological insulator phase. Here, by ultrafast electron diffraction and TDDFT-MD simulations, we report the photoinduced concurrent intralayer and interlayer structural transitions in both the low temperature Td and room temperature 1T phase of MoTe2 and WTe2. The ultrafast reduction of the intralayer Peierls distortion within 0.3 ps is demonstrated to be driven by Mo-Mo (W-W) bond stretching and dissociation. Both the interlayer shear displacement and the suppression of the intralayer Peierls distortion are identified to be caused by photon excitation, which is a different mechanism compared to the THz field and optical field driven structural transitions reported previously. The revealed intralayer and interlayer structural transitions, provide an ultrafast switch from the rich topological nontrivial phases, such as the Weyl semimetal phase and (higher-order) topological insulator phase, to trivial phase in bulk MoTe2 and WTe2 and most monolayer TMDCs. Our work elucidates the pathway of the intralayer and interlayer structural transitions and the associated topological switches in atomic and femtosecond spatiotemporal scale, and sheds light on new opportunities for the ultrafast manipulation of topological and other exotic properties by photon excitation.
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