Nature Search

Positron unveiling high mobility graphene stack interfaces in Li-ion cathodes

Carbon layers in Li-ion battery cathodes are important for fast charging but the underlying mechanism is still not well understood. Here, ab initio calculations of the positron annihilation lifetime in graphene stack LiCoO₂ heterojunction gives insights into ultra-fast ion mobility.

Meiying Zheng
Jan Kuriplach
Bernardo Barbiellini
ResearchOpen Access27 Jul 2024
Communications Materials

Volume: 5, P: 1-7
Study of colloidal quantum-dot surfaces using an innovative thin-film positron 2D-ACAR method

Stephan W. H. Eijt
Anton (Tom) van Veen
Arun Bansil
Research25 Dec 2005
Nature Materials

Volume: 5, P: 23-26
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

A first-principles description of electronic states in cuprate high-temperature superconductors has remained a longstanding challenge in the field. The authors show how the equilibrium crystal structure as well as the key ground-state electronic and magnetic properties of lanthanum cuprate superconductor as an exemplar correlated material can be obtained accurately by applying an advanced functional within the framework of the density functional theory.

James W. Furness
Yubo Zhang
Jianwei Sun
ResearchOpen Access22 Mar 2018
Communications Physics

Volume: 1, P: 1-6
Evidence for spin swapping in an antiferromagnet

Electrical readout of the state of an antiferromagnet is an important goal for spintronic applications. Now, detection of the electrical voltage created by a thermal gradient in a canted antiferromagnet suggests a route for achieving this goal.

Weiwei Lin
Jiaming He
C. L. Chien
Research16 May 2022
Nature Physics

Volume: 18, P: 800-805
Tomographic reconstruction of oxygen orbitals in lithium-rich battery materials

High-energy X-ray Compton measurements and first-principles modelling reveal how the electronic orbital responsible for the reversible anionic redox activity can be imaged and visualized, and its character and symmetry determined.

Hasnain Hafiz
Kosuke Suzuki
Venkatasubramanian Viswanathan
Research09 Jun 2021
Nature

Volume: 594, P: 213-216
Competing incommensurate spin fluctuations and magnetic excitations in infinite-layer nickelate superconductors

The discovery of superconductivity in doped infinite-layer nickelates has recently garnered significant attention. Here, the authors employed a quantum many-body Green’s function-based approach to investigate the electronic and magnetic fluctuations in LaNiO₂ providing microscopic insight into the origin of suppressed long-range order and magnetic excitation spectrum in the nickelates, along with their potential correlation with the cuprates.

Christopher Lane
Ruiqi Zhang
Jian-Xin Zhu
ResearchOpen Access03 May 2023
Communications Physics

Volume: 6, P: 1-11
Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations

Kanun Pokharel
Christopher Lane
Jianwei Sun
ResearchOpen Access11 Feb 2022
npj Computational Materials

Volume: 8, P: 1-11
Magnetic and f-electron effects in LaNiO₂ and NdNiO₂ nickelates with cuprate-like \(3{d}_{{x}^{2}-{y}^{2}}\) band

The recent discovery of superconducting nickelates has reignited interest in these materials and whether they can shed light on the mechanism of unconventional superconductivity in the cuprates. Here, the authors use first principles calculations to investigate the f electrons and magnetic ordering effects in the infinite layer nickelates and elaborate on the role of the cuprate-like 3dx2-y2 band.

Ruiqi Zhang
Christopher Lane
Jianwei Sun
ResearchOpen Access07 Jun 2021
Communications Physics

Volume: 4, P: 1-12

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