Topological Materials Laboratory

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Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Gabriel Aeppli, Vladimir N. Strocov

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). Large-scale first principles simulations are enabled by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a "bulk unfolding" scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

WILEY2022

Observation of a singular Weyl point surrounded by charged nodal walls in PtGa

Jan Hugo Dil, Quansheng Wu, Oleg Yazyev, Shengnan Zhang

Constrained by the Nielsen-Ninomiya no-go theorem, in all so-far experimentally determined Weyl semimetals (WSMs) the Weyl points (WPs) always appear in pairs in the momentum space with no exception. As a consequence, Fermi arcs occur on surfaces which connect the projections of the WPs with opposite chiral charges. However, this situation can be circumvented in the case of unpaired WP, without relevant surface Fermi arc connecting its surface projection, appearing singularly, while its Berry curvature field is absorbed by nontrivial charged nodal walls. Here, combining angle-resolved photoemission spectroscopy with density functional theory calculations, we show experimentally that a singular Weyl point emerges in PtGa at the center of the Brillouin zone (BZ), which is surrounded by closed Weyl nodal walls located at the BZ boundaries and there is no Fermi arc connecting its surface projection. Our results reveal that nontrivial band crossings of different dimensionalities can emerge concomitantly in condensed matter, while their coexistence ensures the net topological charge of different dimensional topological objects to be zero. Our observation extends the applicable range of the original Nielsen-Ninomiya no-go theorem which was derived from zero dimensional paired WPs with opposite chirality. In all experimentally observed Weyl semimetals so far, the Weyl points always appear in pairs in the momentum space. Here, the authors report one unpaired Weyl point without surface Fermi arc emerging at the center of the Brillouin zone, which is surrounded by charged Weyl nodal walls in PtGa.

NATURE RESEARCH2021

Universal Quantum Computing Using Electronuclear Wavefunctions of Rare-Earth Ions

Gabriel Aeppli

We propose a scheme for universal quantum computing based on Kramers rare-earth ions. Their nuclear spins in the presence of a Zeeman-split electronic crystal field ground state act as "passive" qubits that store quantum information. The "active" qubits are switched on optically by fast coherent transitions to excited crystal field states with a magnetic moment, and the magnetic dipole interaction between these states is used to implement controlled NOT (CNOT) gates. We compare our proposal with others, noting particularly the much improved CNOT gate time as compared with a Si:P proposal, also relying on magnetic dipole interactions between active qubits, and rare-earth schemes depending on the dipole blockade for qubits spaced by more than of the order of 1 nm.

AMER PHYSICAL SOC2021