Publications

This paper presents a mathematical and numerical analysis of the flatband wavefunctions occurring in the chiral model of twisted bilayer graphene at the "magic" twist angles. We show that the chiral model possesses an exact intra-valley inversion symmetry. Writing the flatband wavefunction as a product of a lowest Landau level quantum Hall state and a spinor, we show that the components of the spinor are anti-quantum Hall wavefunctions related by the inversion symmetry operation introduced here. We then show numerically that as one moves from the lowest to higher magic angles, the spinor components of the wavefunction exhibit an increasing number of zeros, resembling the changes in the quantum Hall wavefunction as the Landau level index is increased. The wavefunction zeros are characterized by a chirality, with zeros of the same chirality clustering near the center of the moire unit cell, while opposite chirality zeros are pushed to the boundaries of the unit cell. The enhanced phase winding at higher magic angles suggests an increased circulating current. Physical implications for scanning tunneling spectroscopy, orbital magnetization and interaction effects are discussed.

Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin qubits. However, interactions and coupling of such artificial atoms with each other, in the presence of the lattice, is remarkably underexplored. Here we present the formation of artificial molecules in solids, introducing a new degree of freedom in control of quantum optoelectronic materials. Specifically, in monolayer hexagonal boron nitride as our model system, we observe configuration- and distance-dependent dissociation curves and hybridization of defect orbitals within the bandgap into bonding and antibonding orbitals, with splitting energies ranging from ∼ 10 meV to nearly 1 eV. We calculate the energetics of cis and trans out-of-plane defect pairs CHB-CHB against an in-plane defect pair CB-CB and find that in-plane defect pair interacts more strongly than out-of-plane pairs. We demonstrate an application of this chemical degree of freedom by varying the distance between CB and VN of CBVN and observe changes in the predicted peak absorption wavelength from the visible to the near-infrared spectral band. We envision leveraging this chemical degree of freedom of defect complexes to precisely control and tune defect properties towards engineering robust quantum memories and quantum emitters for quantum information science.

New developments in the field of topological matter are often driven by materials discovery. In the last few years, large efforts have been performed to classify all known inorganic materials with respect to their topology. Unfortunately, a large number of topological materials suffer from non-ideal band structures. For example, topological bands are frequently convoluted with trivial ones, and band structure features of interest can appear far below the Fermi level. This leaves just a handful of materials that are intensively studied. Finding strategies to design new topological materials is a solution. Here we introduce a new mechanism that is based on charge density waves and non-symmorphic symmetry to design an idealized topological semimetal. We then show experimentally that the antiferromagnetic compound GdSb0.46Te1.48 is a nearly ideal topological semimetal based on the proposed mechanism. Its highly unusual transport behavior points to a thus far unknown regime, in which Dirac carriers with Fermi energy very close to the node gradually localize in the presence of lattice and magnetic disorder.

Prediction of topological surface states (TSS) in half-Heusler compounds raises exciting possibilities to realize exotic electronic states and novel devices by exploiting their multifunctional nature. However, an important prerequisite is identification of macroscopic physical observables of the TSS, which has been difficult in these semi-metallic systems due to prohibitively large number of bulk carriers. Here, we introduce compensation alloying in epitaxial thin films as an effective route to tune the chemical potential and simultaneously reduce the bulk carrier concentration by more than two orders of magnitude compared to the parent compound. Linear magnetoresistance is shown to appear as a precursor phase that transmutes into a TSS induced quantum Hall phase on further reduction of the coupling between the surface states and the bulk carriers. Our approach paves the way to reveal and manipulate exotic properties of topological phases in Heusler compounds.

Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus dynamical mean field theory (DFT+DMFT), we accurately predict the crystal and magnetic structure of SrMoO

Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of Alkauskas et al. [Phys. Rev. B 90, 075202 (2014)] for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process. An approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented. We also show that the common procedure of replacing Dirac delta functions with Gaussians can introduce errors into the resulting capture rate, and implement an alternative scheme to properly account for vibrational broadening. Lastly, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.

The sign cancellation between scattering amplitudes makes fermions different from bosons. We systematically investigate Feynman diagrams' fermionic sign structure in a representative many-fermion system---a uniform Fermi gas with Yukawa interaction. We analyze the role of the crossing symmetry and the global gauge symmetry in the fermionic sign cancellation. The symmetry arguments are then used to identify the sign-canceled groups of diagrams. Sign-structure analysis has two applications. Numerically, it leads to a cluster diagrammatic Monte Carlo algorithm for fast diagram evaluations. The new algorithm is about 10

The molybdate oxides SrMoO

We present exact diagonalization results on finite clusters of a t-J model of spin-1/2 electrons with random all-to-all hopping and exchange interactions. We argue that such random models capture qualitatively the strong local correlations needed to describe the cuprates and related compounds, while avoiding lattice space group symmetry breaking orders. The previously known spin glass ordered phase in the insulator at doping p=0 extends to a metallic spin glass phase up to a transition p=p

Here we report an ultrafast optical spectroscopic study of the nodal-line semimetal ZrSiTe. Our measurements reveal that, converse to other compounds of the family, the sudden injection of electronic excitations results in a strongly coherent response of an A