Weyl semimetal phase in non-centrosymmetric transition metal monophosphides

Based on first principle calculations, we show that a family of nonmagnetic materials including TaAs, TaP, NbAs and NbP are Weyl semimetal (WSM) without inversion center. We find twelve pairs of Weyl points in the whole Brillouin zone (BZ) for each of them. In the absence of spin-orbit coupling (SOC), band inversions in mirror invariant planes lead to gapless nodal rings in the energy-momentum dispersion. The strong SOC in these materials then opens full gaps in the mirror planes, generating nonzero mirror Chern numbers and Weyl points off the mirror planes. The resulting surface state Fermi arc structures on both (001) and (100) surfaces are also obtained and show interesting shapes, pointing to fascinating playgrounds for future experimental studies.Comment: Updated with k.p model analysis and a movie demonstrating distribution of nodal rings and Weyl points, 19 pages, 4 figures and 1 tabl

Transition-Metal Pentatelluride ZrTe5_5 and HfTe5_5: a Paradigm for Large-gap Quantum Spin Hall Insulators

Quantum spin Hall (QSH) insulators, a new class of quantum matters, can support topologically protected helical edge modes inside bulk insulating gap, which can lead to dissipationless transport. A major obstacle to reach wide application of QSH is the lack of suitable QSH compounds, which should be easily fabricated and has large size of bulk gap. Here we predict that single layer ZrTe$_5$ and HfTe$_5$ are the most promising candidates to reach the large gap QSH insulators with bulk direct (indirect) band gap as large as 0.4 eV (0.1 eV), and robust against external strains. The 3D crystals of these two materials are good layered compounds with very weak inter-layer bonding and are located near the phase boundary between weak and strong topological insulators, which pave a new way to future experimental studies on both QSH effect and topological phase transitions.Comment: 16 pages, 6 figure