Deep neural networks capable of representing the density functional theory (DFT) Hamiltonian as a function of material structure hold great promise for revolutionizing future electronic structure calculations. However, a notable limitation of previous neural networks is their compatibility solely with the atomic-orbital (AO) basis, excluding the widely used plane-wave (PW) basis. Here we overcome this critical limitation by proposing an accurate and efficient real-space reconstruction method for directly computing AO Hamiltonian matrices from PW DFT results. The reconstruction method is orders of magnitude faster than traditional projection-based methods to convert PW results to the AO basis, and the reconstructed Hamiltonian matrices can faithfully reproduce the PW electronic structure, thus bridging the longstanding gap between the AO basis deep learning electronic structure approach and PW DFT. Advantages of the PW methods, such as high accuracy, high flexibility and wide applicability, thus can be all integrated into deep learning electronic structure methods without sacrificing these methods inherent benefits. This allows for the construction of large-scale and high-fidelity training datasets with the help of PW DFT results towards the development of precise and broadly applicable deep learning electronic structure models.

SnSe, a group IV-VI monochalcogenide with layered crystal structure similar to black phosphorus, has recently attracted extensive interest due to its excellent thermoelectric properties and potential device applications. Experimental electronic structure of both the valence and conduction bands is critical for understanding the effects of hole versus electron doping on the thermoelectric properties, and to further reveal possible change of the band gap upon doping. Here, we report the multivalley valence bands with a large effective mass on semiconducting SnSe crystals and reveal single-valley conduction bands through electron doping to provide a complete picture of the thermoelectric physics. Moreover, by electron doping through potassium deposition, the band gap of SnSe can be widely tuned from 1.2 eV to 0.4 eV, providing new opportunities for tunable electronic and optoelectronic devices.

We report the electronic structure of CuTe with a high charge density wave (CDW) transition temperature T_{c}=335  K by angle-resolved photoemission spectroscopy. An anisotropic charge density wave gap with a maximum value of 190 meV is observed in the quasi-one-dimensional band formed by Te p_{x} orbitals. The CDW gap can be filled by increasing the temperature or electron doping through in situ potassium deposition. Combining the experimental results with calculated electron scattering susceptibility and phonon dispersion, we suggest that both Fermi surface nesting and electron-phonon coupling play important roles in the emergence of the CDW.

Weyl semimetal is a new quantum state of matter hosting the condensed matter physics counterpart of the relativistic Weyl fermions originally introduced in high-energy physics. The Weyl semimetal phase realized in the TaAs class of materials features multiple Fermi arcs arising from topological surface states and exhibits novel quantum phenomena, such as a chiral anomaly-induced negative magnetoresistance and possibly emergent supersymmetry. Recently it was proposed theoretically that a new type (type-II) of Weyl fermion that arises due to the breaking of Lorentz invariance, which does not have a counterpart in high-energy physics, can emerge as topologically protected touching between electron and hole pockets. Here, we report direct experimental evidence of topological Fermi arcs in the predicted type-II Weyl semimetal MoTe 2 (refs 23-25). The topological surface states are confirmed by directly observing the surface states using bulk- and surface-sensitive angle-resolved photoemission spectroscopy, and the quasi-particle interference pattern between the putative topological Fermi arcs in scanning tunnelling microscopy. By establishing MoTe 2 as an experimental realization of a type-II Weyl semimetal, our work opens up opportunities for probing the physical properties of this exciting new state.

Van der Waals superlattices are important for tailoring the electronic structures and properties of layered materials. Here we report the superconducting properties and electronic structure of a natural van der Waals superlattice (PbSe)1.14NbSe2. Anisotropic superconductivity with a transition temperature Tc = 5.6 ± 0.1 K, which is higher than monolayer NbSe2, is revealed by transport measurements on high-quality samples. Angle-resolved photoemission spectroscopy (ARPES) measurements reveal the two-dimensional electronic structure and a charge transfer of 0.43 electrons per NbSe2 unit cell from the blocking PbSe layer. In addition, polarization-dependent ARPES measurements reveal a significant circular dichroism with opposite contrast at K and K′ valleys, suggesting a significant spin-orbital coupling and distinct orbital angular momentum. Our work suggests natural van der Waals superlattice as an effective pathway for achieving intriguing properties distinct from both the bulk and monolayer samples.

Ionic-liquid-gating- (ILG-) induced proton evolution has emerged as a novel strategy to realize electron doping and manipulate the electronic and magnetic ground states in complex oxides. While the study of a wide range of systems (e.g., SrCoO_2.5 , VO₂ , WO₃ , etc.) has demonstrated important opportunities to incorporate protons through ILG, protonation remains a big challenge for many others. Furthermore, the mechanism of proton intercalation from the ionic liquid/solid interface to whole film has not yet been revealed. Here, with a model system of inverse spinel NiCo₂ O₄ , an increase in system temperature during ILG forms a single but effective method to efficiently achieve protonation. Moreover, the ILG induces a novel phase transformation in NiCo₂ O₄ from ferrimagnetic metallic into antiferromagnetic insulating with protonation at elevated temperatures. This study shows that environmental temperature is an efficient tuning knob to manipulate ILG-induced ionic evolution.