Wujun Shi

Topological Quantum Phase Transition and Superconductivity Induced by Pressure in the Bismuth Tellurohalide BiTeI

A pressure-induced topological quantum phase transition has been theoretically predicted for the semiconductor bismuth tellurohalide BiTeI with giant Rashba spin splitting. In this work, evolution of the electrical transport properties in BiTeI and BiTeBr is investigated under high pressure. The pressure-dependent resistivity in a wide temperature range passes through a minimum at around 3 GPa, indicating the predicted topological quantum phase transition in BiTeI. Superconductivity is observed in both BiTeI and BiTeBr, while resistivity at higher temperatures still exhibits semiconducting behavior. Theoretical calculations suggest that superconductivity may develop from the multivalley semiconductor phase. The superconducting transition temperature, Tc , increases with applied pressure and reaches a maximum value of 5.2 K at 23.5 GPa for BiTeI (4.8 K at 31.7 GPa for BiTeBr), followed by a slow decrease. The results demonstrate that BiTeX (X = I, Br) compounds with nontrivial topology of electronic states display new ground states upon compression.

Topological Weyl semimetals in the chiral antiferromagnetic materials Mn3Ge and Mn3Sn

Recent experiments revealed that Mn3Sn and Mn3Ge exhibit a strong anomalous Hall effect at room temperature, provoking us to explore their electronic structures for topological properties. By ab. initio band structure calculations, we have observed the existence of multiple Weyl points in the bulk and corresponding Fermi arcs on the surface, predicting antiferromagnetic Weyl semimetals in Mn3Ge and Mn3Sn. Here the chiral antiferromagnetism in the Kagome-type lattice structure is essential to determine the positions and numbers of Weyl points. Our work further reveals a new guiding principle to search for magnetic Weyl semimetals among materials that exhibit a strong anomalous Hall effect.

Pressure-driven superconductivity in the transition-metal pentatelluride HfTe5

The discovery of superconductivity in hafnium pentatelluride

Prediction of the quantum spin Hall effect in monolayers of transition-metal carbides MC (M. =. Ti, Zr, Hf)

\mathrm{HfT}{\mathrm{e}}_{5}

Two-dimensional rectangular tantalum carbide halides TaCX (X = Cl, Br, I): novel large-gap quantum spin Hall insulators

under high pressure is reported. Two structural phase transitions and metallization with superconductivity developing at around 5 GPa are observed. A maximal critical temperature of 4.8 K is attained at a pressure of 20 GPa, and superconductivity persists up to the maximum pressure of the study (42 GPa). The combination of electrical transport and crystal structure measurements as well as theoretical electronic structure calculations enables the construction of a phase diagram of

Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl

\mathrm{HfT}{\mathrm{e}}_{5}

Topological surface Fermi arcs in magnetic Weyl semimetal Co

under high pressure.

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We report the existence of the quantum spin Hall effect (QSHE) in monolayers of transition-metal carbides MC (M = Zr, Hf). Under ambient conditions, the ZrC monolayer exhibits QSHE with an energy gap of 54 meV, in which topological helical edge states exist. Enhanced d xy −d xy interaction induces band inversion, resulting in nontrivial topological features. By applying in-plane strain, the HfC monolayer can be tuned from a trivial insulator to a quantum spin Hall insulator with an energy gap of 170 meV, three times that of the ZrC monolayer. The strong stability of MC monolayers provides a new platform for QSHE and spintronic applications.

Sn

Quantum spin Hall (QSH) insulates exist in special two-dimensional (2D) semiconductors, possessing the quantized spin-Hall conductance that are topologically protected from backscattering. Based on the first-principles calculations, we predict a novel family of QSH insulators in 2D tantalum carbide halides TaCX (X = Cl, Br, and I) with unique rectangular lattice and large direct energy gaps. The mechanism for 2D QSH effect originates from an intrinsic d−d band inversion in the process of chemical bonding. Further, stain and intrinsic electric field can be used to tune the electronic structure and enhance the energy gap. TaCX nanoribbon, which has the single-Dirac-cone edge states crossing the bulk band gap, exhibits a linear dispersion with a high Fermi velocity comparable to that of graphene. These 2D materials with considerable nontrivial gaps promise great application potential in the new generation of dissipationless electronics and spintronics.

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We predict a magnetic Weyl semimetal in the inverse Heusler Ti2MnAl, a compensated ferrimagnet with a vanishing net magnetic moment and a Curie temperature of over 650 K. Despite the vanishing net magnetic moment, we calculate a large intrinsic anomalous Hall effect (AHE) of about 300 S/cm. It derives from the Berry curvature distribution of the Weyl points, which are only 14 meV away from the Fermi level and isolated from trivial bands. Different from antiferromagnets Mn3X (X = Ge, Sn, Ga, Ir, Rh, and Pt), where the AHE originates from the noncollinear magnetic structure, the AHE in Ti2MnAl stems directly from the Weyl points and is topologically protected. The large anomalous Hall conductivity (AHC) together with a low charge carrier concentration should give rise to a large anomalous Hall angle. In contrast to the Co-based ferromagnetic Heusler compounds, the Weyl nodes in Ti2MnAl do not derive from nodal lines due to the lack of mirror symmetries in the inverse Heusler structure. Since the magnetic structure breaks spin-rotation symmetry, the Weyl nodes are stable without SOC. Moreover, because of the large separation between Weyl points of opposite topological charge, the Fermi arcs extent up to 75% of the reciprocal lattice vectors in length. This makes Ti2MnAl an excellent candidate for the comprehensive study of magneticWeyl semimetals. It is the first example of a material withWeyl points, large anomalous Hall effect, and angle despite a vanishing net magnetic moment.