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1. Proximity-enhanced valley Zeeman splitting at the WS 2 /graphene interface

   https://doi.org/10.1088/2053-1583/acd5df  

   Faria Junior, Paulo E. ; Naimer, Thomas ; McCreary, Kathleen M. ; Jonker, Berend T. ; Finley, Jonathan J. ; Crooker, Scott A. ; Fabian, Jaroslav ; Stier, Andreas V. ( May 2023 , 2D Materials)

   The valley Zeeman physics of excitons in monolayer transition metal dichalcogenides provides valuable insight into the spin and orbital degrees of freedom inherent to these materials. Being atomically-thin materials, these degrees of freedom can be influenced by the presence of adjacent layers, due to proximity interactions that arise from wave function overlap across the 2D interface. Here, we report 60 T magnetoreflection spectroscopy of the A- and B- excitons in monolayer WS₂, systematically encapsulated in monolayer graphene. While the observed variations of the valley Zeeman effect for the A- exciton are qualitatively in accord with expectations from the bandgap reduction and modification of the exciton binding energy due to the graphene-induced dielectric screening, the valley Zeeman effect for the B- exciton behaves markedly different. We investigate prototypical WS₂/graphene stacks employing first-principles calculations and find that the lower conduction band of WS₂at the$K/K^{\mathrm{\prime }}$valleys (the${\mathrm{C}\mathrm{B}}^{-}$band) is strongly influenced by the graphene layer on the orbital level. Specifically, our detailed microscopic analysis reveals that the conduction band at theQpoint of WS₂mediates the coupling between${\mathrm{C}\mathrm{B}}^{-}$and graphene due to resonant energy conditions and strong coupling to the Dirac cone. This leads to variations in the valley Zeeman physics of the B- exciton, consistent with the experimental observations. Our results therefore expand the consequences of proximity effects in multilayer semiconductor stacks, showing that wave function hybridization can be a multi-step energetically resonant process, with different bands mediating the interlayer interactions. Such effects can be further exploited to resonantly engineer the spin-valley degrees of freedom in van der Waals and moiré heterostructures.

    

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2. Approximate Unitary t-Designs by Short Random Quantum Circuits Using Nearest-Neighbor and Long-Range Gates

   https://doi.org/10.1007/s00220-023-04675-z  

   Harrow, Aram W. ; Mehraban, Saeed ( May 2023 , Communications in Mathematical Physics)

   We prove that$${{\,\textrm{poly}\,}}(t) \cdot n^{1/D}$$$\text{poly}\left(t\right)·n^{1/D}$-depth local random quantum circuits with two qudit nearest-neighbor gates on aD-dimensional lattice withnqudits are approximatet-designs in various measures. These include the “monomial” measure, meaning that the monomials of a random circuit from this family have expectation close to the value that would result from the Haar measure. Previously, the best bound was$${{\,\textrm{poly}\,}}(t)\cdot n$$$\text{poly}\left(t\right)·n$due to Brandão–Harrow–Horodecki (Commun Math Phys 346(2):397–434, 2016) for$$D=1$$$D=1$. We also improve the “scrambling” and “decoupling” bounds for spatially local random circuits due to Brown and Fawzi (Scrambling speed of random quantum circuits, 2012). One consequence of our result is that assuming the polynomial hierarchy ($${{\,\mathrm{\textsf{PH}}\,}}$$$\mathrm{PH}$) is infinite and that certain counting problems are$$\#{\textsf{P}}$$$\#P$-hard “on average”, sampling within total variation distance from these circuits is hard for classical computers. Previously, exact sampling from the outputs of even constant-depth quantum circuits was known to be hard for classical computers under these assumptions. However the standard strategy for extending this hardness result to approximate sampling requires the quantum circuits to have a property called “anti-concentration”, meaning roughly that the output has near-maximal entropy. Unitary 2-designs have the desired anti-concentration property. Our result improves the required depth for this level of anti-concentration from linear depth to a sub-linear value, depending on the geometry of the interactions. This is relevant to a recent experiment by the Google Quantum AI group to perform such a sampling task with 53 qubits on a two-dimensional lattice (Arute in Nature 574(7779):505–510, 2019; Boixo et al. in Nate Phys 14(6):595–600, 2018) (and related experiments by USTC), and confirms their conjecture that$$O(\sqrt{n})$$$O\left(\sqrt{n}\right)$depth suffices for anti-concentration. The proof is based on a previous construction oft-designs by Brandão et al. (2016), an analysis of how approximate designs behave under composition, and an extension of the quasi-orthogonality of permutation operators developed by Brandão et al. (2016). Different versions of the approximate design condition correspond to different norms, and part of our contribution is to introduce the norm corresponding to anti-concentration and to establish equivalence between these various norms for low-depth circuits. For random circuits with long-range gates, we use different methods to show that anti-concentration happens at circuit size$$O(n\ln ^2 n)$$$O\left(n{ln}^{2}n\right)$corresponding to depth$$O(\ln ^3 n)$$$O\left({ln}^{3}n\right)$. We also show a lower bound of$$\Omega (n \ln n)$$$\Omega (nlnn)$for the size of such circuit in this case. We also prove that anti-concentration is possible in depth$$O(\ln n \ln \ln n)$$$O(lnnlnlnn)$(size$$O(n \ln n \ln \ln n)$$$O(nlnnlnlnn)$) using a different model.

    

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3. Dataset of theoretical multinary perovskite oxides

   https://doi.org/10.1038/s41597-023-02127-w  

   Bare, Zachary J. ; Morelock, Ryan J. ; Musgrave, Charles B. ( December 2023 , Scientific Data)

   Perovskite oxides (ternary chemical formula ABO₃) are a diverse class of materials with applications including heterogeneous catalysis, solid-oxide fuel cells, thermochemical conversion, and oxygen transport membranes. However, their multicomponent (chemical formula$${A}_{x}{A}_{1-x}^{\text{'}}{B}_{y}{B}_{1-y}^{\text{'}}{O}_{3}$$$A_x{A}_{1-x}^{\text{'}}{B}_y{B}_{1-y}^{\text{'}}{O}_3$) chemical space is underexplored due to the immense number of possible compositions. To expand the number of computed$${A}_{x}{A}_{1-x}^{{\prime} }{B}_{y}{B}_{1-y}^{{\prime} }{O}_{3}$$$A_x{A}_{1-x}^{\prime }{B}_y{B}_{1-y}^{\prime }{O}_3$compounds we report a dataset of 66,516 theoretical multinary oxides, 59,708 of which are perovskites. First, 69,407$${A}_{0.5}{A}_{0.5}^{{\prime} }{B}_{0.5}{B}_{0.5}^{{\prime} }{O}_{3}$$$A_{0.5}{A}_{0.5}^{\prime }{B}_{0.5}{B}_{0.5}^{\prime }{O}_3$compositions were generated in thea⁻b⁺a⁻Glazer tilting mode using the computationally-inexpensive Structure Prediction and Diagnostic Software (SPuDS) program. Next, we optimized these structures with density functional theory (DFT) using parameters compatible with the Materials Project (MP) database. Our dataset contains these optimized structures and their formation (ΔH_f) and decomposition enthalpies (ΔH_d) computed relative to MP tabulated elemental references and competing phases, respectively. This dataset can be mined, used to train machine learning models, and rapidly and systematically expanded by optimizing more SPuDS-generated$${A}_{0.5}{A}_{0.5}^{{\prime} }{B}_{0.5}{B}_{0.5}^{{\prime} }{O}_{3}$$$A_{0.5}{A}_{0.5}^{\prime }{B}_{0.5}{B}_{0.5}^{\prime }{O}_3$perovskite structures using MP-compatible DFT calculations.

    

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4. Electron-phonon coupling and spin fluctuations in the Ising superconductor NbSe2

   https://doi.org/10.1038/s41524-023-01017-4  

   Das, S. ; Paudyal, H. ; Margine, E. R. ; Agterberg, D. F. ; Mazin, I. I. ( April 2023 , npj Computational Materials)

   Ising superconductivity, observed in NbSe₂and similar materials, has generated tremendous interest. Recently, attention was called to the possible role that spin fluctuations (SF) play in this phenomenon, in addition to the dominant electron–phonon coupling (EPC); the possibility of a predominantly triplet state was discussed and led to a conjecture of viable singlet–triplet Leggett oscillations. However, these hypotheses have not been put to a quantitative test. In this paper, we report first principle calculations of the EPC and also estimate coupling with SF, including full momentum dependence. We find that: (1) EPC is strongly anisotropic, largely coming from the$$K-{K}^{{\prime} }$$$K-K^{\prime }$scattering, and therefore excludes triplet symmetry even as an excited state; (2) superconductivity is substantially weakened by SF, but anisotropy remains as above; and, (3) we do find the possibility of a Leggett mode, not in a singlet–triplet but in ans₊₊–s_±channel.

    

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5. Stabilization of three-dimensional charge order through interplanar orbital hybridization in PrxY1−xBa2Cu3O6+δ

   https://doi.org/10.1038/s41467-022-33607-z  

   Ruiz, Alejandro ; Gunn, Brandon ; Lu, Yi ; Sasmal, Kalyan ; Moir, Camilla M. ; Basak, Rourav ; Huang, Hai ; Lee, Jun-Sik ; Rodolakis, Fanny ; Boyle, Timothy J. ; et al ( October 2022 , Nature Communications)

   The shape of 3d-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the$${d}_{{x}^{2}-{y}^{2}}$$$d_{x^2-y^2}$orbital dictates the two-dimensional nature of the unconventional superconductivity and a competing charge order. Achieving orbital-specific control of the electronic structure to allow coupling pathways across adjacent planes would enable direct assessment of the role of dimensionality in the intertwined orders. Using CuL₃and PrM₅resonant x-ray scattering and first-principles calculations, we report a highly correlated three-dimensional charge order in Pr-substituted YBa₂Cu₃O₇, where the Prf-electrons create a direct orbital bridge between CuO₂planes. With this we demonstrate that interplanar orbital engineering can be used to surgically control electronic phases in correlated oxides and other layered materials.

    

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