Electronic structure articles within Nature Communications

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  • Article
    | Open Access

    The authors proposed a Silicon technology-compatible approach to convert Germanium from an indirect bandgap to a direct bandgap via doping. This is done to expand the lattice to produce tunable effective tensile strain, aiming towards the on-chip light sources.

    • Lin-Ding Yuan
    • , Shu-Shen Li
    •  & Jun-Wei Luo

  • Article
    | Open Access

    Conduction in solid-state electrolytes composed of monatomic ions is found to be analogous to the paddle-wheel mechanism in molecular solid electrolytes, facilitated by rotational motion of lone pair electrons, helping unify understanding of mechanisms.

    • Harender S. Dhattarwal
    • , Rahul Somni
    •  & Richard C. Remsing

  • Article
    | Open Access

    Halide perovskites exhibit largely tunable spin-orbit interactions, and long carrier lifetimes, making this class of materials promising for spintronic applications. Here, Xu et al present first principles calculations to determine the spin lifetimes, and identify the dominant spin-relaxation and dephasing processes.

    • Junqing Xu
    • , Kejun Li
    •  & Yuan Ping

  • Article
    | Open Access

    Kondo materials exhibit extremely rich physics, from unconventional superconductivity to topological phases. Unfortunately, for a real material, direct solution of the Kondo lattice is practically impossible. Here, Simeth et al. present a tractable approach to this problem, showing how a multi-orbital periodic Anderson model can be reduced to a Kondo lattice model, and be applied to relevant materials and quantitatively validated with neutron spectroscopy.

    • W. Simeth
    • , Z. Wang
    •  & M. Janoschek

  • Article
    | Open Access

    GeTe is a ferroelectric semiconductor with broken inversion symmetry, which leads to a large spin-orbit interaction. When doped with small amounts of manganese, it becomes magnetoelectric. Here, Krempasky et al show that the ferrimagnetic ordering of Mn-doped GeTe can be switched with unusually small currents under specific resonant conditions, orders of magnitude smaller than typical for spin-orbit torque based switching.

    • Juraj Krempaský
    • , Gunther Springholz
    •  & J. Hugo Dil

  • Article
    | Open Access

    Recent work has reported puzzling results on the surface of 1T-TaS2. Based on first-principles calculations, the authors show that charge density wave order undergoes surface reconstruction, leading to modifications in the surface electronic structure, which can explain recent experiments.

    • Sung-Hoon Lee
    •  & Doohee Cho

  • Article
    | Open Access

    Strongly correlated transition metal insulators are often coloured. Understanding the underlying optical response from first-principles calculations is challenging. Now, ab initio many body Green’s function theories are shown to reproduce the colours of NiO and MnF2.

    • Swagata Acharya
    • , Dimitar Pashov
    •  & Mikhail I. Katsnelson

  • Article
    | Open Access

    Hidden local order in disordered crystals is shown to have a strong impact on electronic and phononic band structures. Local correlations within hidden-order states can open band gaps, thereby changing properties without long-range symmetry breaking.

    • Nikolaj Roth
    •  & Andrew L. Goodwin

  • Article
    | Open Access

    Despite the distinct electronic properties of the wide variety Cm3+ compounds that have been prepared to date, no singlecrystal structural characterization of a complex containing a Cm−C bond has been reported. Here the authors report the synthesis of a Cm complex bearing trimethylsilylcyclopentadienyl and 4,4’-bipyridine ligands with a low energy emission and identify the 4,4’-bipyridine ligand as the primary quenching agent.

    • Brian N. Long
    • , María J. Beltrán-Leíva
    •  & Thomas E. Albrecht-Schönzart

  • Article
    | Open Access

    Although Fe doping boosts the electrocatalytic performance of NiOOH materials for the oxygen evolution reaction, the underlying mechanism has been not well understood. Here, the authors reveal Fe low-spin state configuration as a main driver of this electrochemical phenomenon.

    • Zheng-Da He
    • , Rebekka Tesch
    •  & Piotr M. Kowalski

  • Article
    | Open Access

    Luminescent metal-organic frameworks are an emerging class of optical sensors capable to capture and detect toxic gases. Here, the authors report the incorporation of synergistic binding sites in MOF-808 through post-synthetic modification with copper for optical sensing of NO2 at remarkably low concentrations.

    • Isabel del Castillo-Velilla
    • , Ahmad Sousaraei
    •  & Ana E. Platero-Prats

  • Article
    | Open Access

    The Su-Schrieffer-Heeger (SSH) model is a prototypical model of topological states, initially proposed to describe spinless electrons on a one-dimensional (1D) dimerized lattice. Here, the authors realize a 2D SSH model in a rectangular lattice of silicon atoms on a silver substrate, observing gapped Dirac cones by angle-resolved photoemission spectroscopy.

    • Daiyu Geng
    • , Hui Zhou
    •  & Baojie Feng

  • Article
    | Open Access

    The fate of high-energy degrees of freedom, such as spin-orbit interactions, in the coherent state of Kondo lattice materials remains unclear. Here, the authors use resonant inelastic x-ray scattering in CePd3 to show how Kondo-quasiparticle excitations are renormalized and develop a pronounced momentum dependence, while maintaining a largely unchanged spin-orbit gap.

    • M. C. Rahn
    • , K. Kummer
    •  & M. Janoschek

  • Article
    | Open Access

    Studies of twisted bilayer transition metal dichalcogenides have so far focused only on those containing group-VI metals. Here, the authors predict that twisted bilayers of ZrS2, with the group-IV metal Zr, form an emergent moiré Kagome lattice with a uniquely strong spin-orbit coupling, leading to quantum-anomalous-Hall and fractional-Chern-insulating states.

    • Martin Claassen
    • , Lede Xian
    •  & Angel Rubio

  • Article
    | Open Access

    Defect-free surfaces with excess charge are typically described as a homogeneous 2D electron gas. Here, in contrast, the authors find that the KTaO3(001) surface hosts a charge density wave coexisting with a pattern of electron polarons, highly localized states of excess electrons bound to a lattice distortion.

    • Michele Reticcioli
    • , Zhichang Wang
    •  & Cesare Franchini

  • Article
    | Open Access

    Most machine-learning force fields dismiss long-range interactions. Here the authors demonstrate the BIGDML approach for building materials’ potential energy surfaces that enables a broad range of materials simulations within accuracies better than 1 meV/atom using just 10–200 structures for training.

    • Huziel E. Sauceda
    • , Luis E. Gálvez-González
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    The non-monotonic behaviour of the superconducting transition temperature in NbSe2-xSx monolayer alloys has been linked to fractal superconductivity. Here, using first-principles calculations, the authors provide an alternative explanation for this behavior based on the effects of alloying and defects on the electronic structure and magnetism.

    • Darshana Wickramaratne
    •  & I. I. Mazin

  • Article
    | Open Access

    The current work finds that ordinary table salt behaves unexpectedly. The chloride ions alone dominate the electronic states at both edges of its band gap although sodium ions are also present. This is important when NaCl is used as an insulator.

    • Christopher C. Leon
    • , Abhishek Grewal
    •  & Olle Gunnarsson

  • Article
    | Open Access

    Multi-gap topology is a new avenue in topological phases of matter but it remains difficult to verify in real materials. Here, the authors predict multi-gap topologies and associated phase transitions driven by braiding processes in the phonon spectra of monolayer silicates, providing clear signatures for experimental verification.

    • Bo Peng
    • , Adrien Bouhon
    •  & Robert-Jan Slager

  • Article
    | Open Access

    HfO2 is a promising ferroelectric material for applications in electronics but knowledge on its ferroic and electromechanical response properties is still lacking. Here, the authors demonstrate the peculiar piezoresponse of HfO2, predicting on how to reverse its sign by means of a biaxial strain.

    • Sangita Dutta
    • , Pratyush Buragohain
    •  & Jorge Íñiguez

  • Article
    | Open Access

    Understanding the mechanism of formation of solid-state spin defects underpins their future applications in quantum technologies. Here, the authors use a combination of ab initio molecular dynamics, enhanced sampling, and density functional theory to clarify the formation process of spin defects in silicon carbide.

    • Elizabeth M. Y. Lee
    • , Alvin Yu
    •  & Giulia Galli

  • Article
    | Open Access

    The band topology of nonmagnetic crystals can be characterized by Topological Quantum Chemistry (TQC), whereas the band topology of magnetic crystals remains unexplored. Here, the authors extend TQC to the magnetic space groups to form a complete, real-space theory of band topology in magnetic and nonmagnetic crystalline solids.

    • Luis Elcoro
    • , Benjamin J. Wieder
    •  & B. Andrei Bernevig

  • Article
    | Open Access

    Twisted van der Waals systems are known to host flat electronic bands, originating from moire potential. Here, the authors predict from purely geometric considerations a new type of nearly dispersionless bands in twisted bilayer MoS2, resulting from destructive interference between effective lattice hopping matrix elements.

    • Lede Xian
    • , Martin Claassen
    •  & Angel Rubio

  • Article
    | Open Access

    Two-dimensional hybrid perovskites exhibiting Rashba/Dresselhaus spin-splitting can be potentially used for spin-selective transport and spin-orbitronics, yet the structural determinants of spin-splitting are not well-understood. Here, the authors reveal a specific inorganic layer distortion that correlates with bulk spin-splitting in these materials.

    • Manoj K. Jana
    • , Ruyi Song
    •  & David B. Mitzi

  • Article
    | Open Access

    Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.

    • Yasmine S. Al-Hamdani
    • , Péter R. Nagy
    •  & Alexandre Tkatchenko

  • Article
    | Open Access

    New class of topological crystalline insulators (TCI) have been proposed, but are yet to be experimentally evidenced. Here, the authors evidence two massless Dirac fermions protected by the combination of time-reversal symmetry T and Ĉ2y on the (010) surface of SrPb, confirming the Ĉ2 rotation anomaly in the new class of TCIs.

    • Wenhui Fan
    • , Simin Nie
    •  & Hong Ding

  • Article
    | Open Access

    Photoexcitation in Weyl semimetals is recently reported to induce topological phase transitions useful for ultrafast switching devices. Here, the authors predict that the symmetry of the atomic orbitals comprising the Weyl bands in response to linear light polarization allows for not only annihilation but also separation of Weyl quasiparticles.

    • Meng-Xue Guan
    • , En Wang
    •  & Sheng Meng

  • Article
    | Open Access

    Topological phononic (TP) materials are attracting wide attentions and it is more difficult to seek TP materials compared to electronic materials. Here, the authors present a high-throughput screening and data-driven approach to discover 5014 TP materials and further clarify the mechanism for the occurrence of various TPs.

    • Jiangxu Li
    • , Jiaxi Liu
    •  & Xing-Qiu Chen

  • Article
    | Open Access

    The prediction of atomic structure at interfaces is a challenging problem in material science. Here, the authors demonstrate a new algorithm for global structure prediction of interface reconstructions by successfully identifying atomic arrangements in symmetric and asymmetric tilt boundaries in polycrystalline silicon.

    • Lin Sun
    • , Miguel A. L. Marques
    •  & Silvana Botti

  • Article
    | Open Access

    Electrocatalyst development is key to improving the performance and viability of many electrochemical energy technologies. Here, the authors design Ag-Pd alloys with specifically tuned electronic structures to have enhanced oxygen reduction electrocatalysis and decreased precious metal content.

    • José A. Zamora Zeledón
    • , Michaela Burke Stevens
    •  & Thomas F. Jaramillo

  • Article
    | Open Access

    Electrical control of topological spin textures is a major goal of spintronics. Here, the authors combine LaCl, a ferromagnet, and In2Se3, a ferroelectric, to create a multiferroic heterostructure, where bimerons, a topological spin-texture, can be created and annihilated by ferroelectric switching.

    • Wei Sun
    • , Wenxuan Wang
    •  & Zhenxiang Cheng

  • Article
    | Open Access

    The sluggish electrochemical kinetics of sulfur species remains a major hurdle for the broad adoption of lithium-sulfur batteries. Here, the authors construct an energy diagram of sulfur species to unveil their reaction pathways and propose a general strategy to accelerate electrochemical reactions.

    • Fang Liu
    • , Geng Sun
    •  & Yunfeng Lu

  • Article
    | Open Access

    Inversion asymmetry imparts rich condensed matter phenomena in inorganic systems, and transmission of chirality across structural motifs is an attractive design strategy to break symmetry. Here, the authors use chiral organic cations to transfer structural chirality to inorganic layers in hybrid perovskites.

    • Manoj K. Jana
    • , Ruyi Song
    •  & David B. Mitzi

  • Article
    | Open Access

    Here, the authors screen hundreds of 2D materials and identify the candidates where spontaneous excitonic condensation mediated by purely electronic interaction should occur in true equilibrium. Hetero-pairs Sb2Te2Se/BiTeCl, Hf2N2I2/Zr2N2Cl2, and LiAlTe2/BiTeI emerge as promising.

    • Sunny Gupta
    • , Alex Kutana
    •  & Boris I. Yakobson

  • Article
    | Open Access

    Triuranium disilicide fuel and silicon carbide cladding system is of importance for accident tolerance fuel initiative. Here the authors discuss the role of interface interaction between the U3Si2 fuel and SiC cladding in their use as an advanced concept in light water reactors.

    • Vancho Kocevski
    • , Denise A. Lopes
    •  & Theodore M. Besmann

  • Article
    | Open Access

    Electron-phonon scattering plays a decisive role in electron transport and is taken into account in ab initio calculations by leading-order perturbations involving scattering events with one phonon. Here, the authors show that higher-order effects are comparable in magnitude to the leading order in polar semiconductors.

    • Nien-En Lee
    • , Jin-Jian Zhou
    •  & Marco Bernardi

  • Article
    | Open Access

    Graphene oxide holds great promise for water purification applications, though its chemical reactivity in water is yet to be clarified. Here the authors show by first principles molecular dynamics that graphene oxide structures with correlated functional groups and regions of pristine graphene are the most stable in liquid water.

    • Félix Mouhat
    • , François-Xavier Coudert
    •  & Marie-Laure Bocquet

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