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Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture crystal symmetries as well as crucial directional information of bonds, thus realizing accurate descriptions of anisotropic solids. Trained empirical potentials are shown to be versatile and transferable such that the calculated energy bands and wave functions without cumbersome self-consistency reproduce conventional ab initio results even for semiconductors with defects, thus fostering faster and faithful data-driven materials researches., Comment: 10 pages, 9 figures, 3 tables

Based on first-principles calculations and tight-binding model analysis, we propose monolayer graphdiyne as a candidate material for a two-dimensional higher-order topological insulator protected by inversion symmetry. Despite the absence of chiral symmetry, the higher-order topology of monolayer graphdiyne is manifested in the filling anomaly and charge accumulation at two corners. Although its low energy band structure can be properly described by the tight-binding Hamiltonian constructed by using only the $p_z$ orbital of each atom, the corresponding bulk band topology is trivial. The nontrivial bulk topology can be correctly captured only when the contribution from the core levels derived from $p_{x,y}$ and $s$ orbitals are included, which is further confirmed by the Wilson loop calculations. We also show that the higher-order band topology of a monolayer graphdyine gives rise to the nontrivial band topology of the corresponding three-dimensional material, ABC-stacked graphdiyne, which hosts monopole nodal lines and hinge states., Comment: 19 pages, 4 figures, new title

Based on first-principles calculations and symmetry analysis, we propose that a transition metal rutile oxide, in particular $\beta'$-PtO$_2$, can host a three-dimensional topological Dirac semimetal phase. We find that $\beta'$-PtO$_2$ possesses a linked nodal rings structure when spin-orbit coupling is neglected. Incorporating spin-orbit coupling gaps the nodal rings, while preserving a single pair of three-dimensional Dirac points protected by a screw rotation symmetry. This Dirac point is created by a band inversion of two $d$ bands, which is a realization of a DSM phase in correlated electron systems. Moreover, a mirror plane in the momentum space carries a nontrivial mirror Chern number $n_M = -2$, which distinguishes $\beta'$-PtO$_2$ from the Dirac semimetals known so far, such as Na$_3$Bi and Cd$_3$As$_2$. If we apply a perturbation that breaks the rotation symmetry and preserves the mirror symmetry, the Dirac points are gapped and the system becomes a topological crystalline insulator., Comment: 8 pages, 8 figures

Quantum mechanical tunneling of electrons across ultrathin insulating oxide barriers has been studied extensively for decades due to its great potential in electronic device applications. In the few-nanometer-thick epitaxial oxide films, atomic-scale structural imperfections, such as the ubiquitously existed one-unit-cell-high terrace edges, can dramatically affect the tunneling probability and device performance. However, the underlying physics has not been investigated adequately. Here, taking ultrathin BaTiO3 films as a model system, we report an intrinsic tunneling conductance enhancement near the terrace edges. Scanning probe microscopy results demonstrate the existence of highly-conductive regions (tens of nanometers-wide) near the terrace edges. First-principles calculations suggest that the terrace edge geometry can trigger an electronic reconstruction, which reduces the effective tunneling barrier width locally. Furthermore, such tunneling conductance enhancement can be discovered in other transition-metal-oxides and controlled by surface termination engineering. The controllable electronic reconstruction could facilitate the implementation of oxide electronic devices and discovery of exotic low-dimensional quantum phases., Comment: 53 pages, 4 figures, and supporting information

We report a discovery of superconductivity with Tc = 5.5 K in Nb2PdxSe5, in which one-dimensional (1D) Nb-Se chains existing along the b-direction hybridize each other to form the conducting b-c* plane. The magnetic susceptibility and specific heat data in both single- and poly-crystals show evidence of bulk superconductivity. The resistivity, Hall coefficient, and magneto-resistance data all indicate the presence of an energy scale T* = ~ 50 K, which becomes systematically lowered under hydrostatic pressure and competes with the stabilization of superconductivity. Combined with the band calculation results showing the Fermi surfaces with 1D character, we postulate that the energy scale T* is related to a formation of a density wave or a stabilization of low dimensional electronic structure. The zero temperature upper critical field, Hc2(0), of the single crystal is found to be 10.5, 35 and 22 T in the a', b and c*-directions, respectively. While the linearly increasing Hc2(T) for H // c* indicates the multi-band effect, Hc2(0) for H // b and c* are found to be much bigger than the BCS Pauli limiting field, 1.84 Tc ~ 9 T. The suppressed Pauli paramagnetic effect points to a possibility of the enhanced spin-orbit scattering related to the low dimensional electronic structure or the presence of heavy elements such as Pd., Comment: To appear in New J. Phys