Theory and computation articles within Nature Materials

Featured

  • News & Views |

    A comprehensive chemical space of potential inorganic ternary metal nitrides has been explored by computational methods as a guideline for their experimental synthesis and discovery.

    • Ralf Riedel
    •  & Zhaoju Yu

  • Article |

    Although anionic redox in Li- and Na-rich transition metal oxides can enhance energy density of rechargeable batteries, anionic capacity is partly irreversible in discharge. A unified picture to clarify this irreversibility and to improve cycling performance is proposed.

    • Mouna Ben Yahia
    • , Jean Vergnet
    •  & Marie-Liesse Doublet

  • News & Views |

    Despite an enormous number of nanopores that could, in principle, be formed in atomically thin materials, advanced modelling reveals that in typical experiments rather limited ensembles of most likely nanopores should be observed.

    • Petr Král

  • Article |

    Nanopores in 2D materials have various possible lattice isomers, making relevant quantitative analysis difficult. An isomer-cataloguing framework is developed to address this problem, demonstrating remarkable agreement between simulated and experimental data.

    • Ananth Govind Rajan
    • , Kevin S. Silmore
    •  & Michael S. Strano

  • News & Views |

    By considering the topology of chiral crystals, a new type of massless fermion, connected with giant arc-like surface states, are predicted. Such Kramers–Weyl fermions should manifest themselves in a wide variety of chiral materials.

    • Chandra Shekhar

  • News & Views |

    Multiscale modelling provides atomic-level insights into how oxygen vacancy defect nucleation leads to the formation of the visible light photocatalyst black titania.

    • Vassiliki-Alexandra Glezakou
    •  & Roger Rousseau

  • Article |

    Phase transformations driven by compositional change require mass flux across a phase boundary. Lithium migration in LiXFePO4 along the solid/liquid interface now suggests that surface diffusion contributes to tuning phase transformation in anisotropic solids.

    • Yiyang Li
    • , Hungru Chen
    •  & William C. Chueh

  • Letter |

    A thorough analysis of the optical and transport properties of several two-dimensional organic conductors and insulators with varying on-site correlation strengths and bandwidths led to a quantitative phase diagram for pristine Mott insulators.

    • A. Pustogow
    • , M. Bories
    •  & M. Dressel

  • Letter |

    Monatomic glasses formed by rapidly quenching Sb films from a molten state are shown to work as phase change materials for memory applications at room temperature.

    • Martin Salinga
    • , Benedikt Kersting
    •  & Abu Sebastian

  • Feature |

    Charge carriers in metal halide perovskites seem to be only marginally affected by defect-related trap states. Filippo De Angelis and Annamaria Petrozza suggest that the key to this behaviour lies in the redox chemistry of halide defects.

    • Filippo De Angelis
    •  & Annamaria Petrozza

  • Feature |

    Claudine Katan, Aditya D. Mohite and Jacky Even discuss the possible impact of various entropy contributions (stochastic structural fluctuations, anharmonicity and lattice softness) on the optoelectronic properties of halide perovskite materials and devices.

    • Claudine Katan
    • , Aditya D. Mohite
    •  & Jacky Even

  • News & Views |

    A theoretical framework for the design of so-called perturbative metamaterials, based on weakly interacting unit cells, has led to the experimental demonstration of a quadrupole topological insulator.

    • Michel Fruchart
    •  & Vincenzo Vitelli

  • Article |

    A perturbative method is proposed for the systematic design of mechanical metamaterials, where each element of the discrete model is associated with individual geometric features of the metamaterial, through the weak interaction between the unit cells.

    • Kathryn H. Matlack
    • , Marc Serra-Garcia
    •  & Chiara Daraio

  • Article |

    Proceeding from quantum mechanical predictions, a high shear piezoelectric constant of 178 pm V−1 was measured for the amino acid crystal beta glycine. This originates from the efficient packing of the molecules of the amino acid.

    • Sarah Guerin
    • , Aimee Stapleton
    •  & Damien Thompson

  • Article |

    In situ transmission electron microscopy combined with theory modelling reveals that surface segregation in CuAu solid solution generates misfit dislocations, providing atomistic mechanisms of dislocation nucleation and dynamics at heterointerfaces.

    • Lianfeng Zou
    • , Chaoming Yang
    •  & Guangwen Zhou

  • Article |

    A model analysing the neighbour transfer integrals between adjacent molecules is used to build a three-dimensional map, which helps to visualize the electronic conditions yielding large carrier mobility in molecular crystals.

    • S. Fratini
    • , S. Ciuchi
    •  & A. Troisi

  • Article |

    Polar terminations are crucial to control the properties of surfaces, but they are intrinsically unstable. Entropic configurational contributions are now demonstrated to have a predominant role in the stability of CeO2(100) surface termination.

    • Marçal Capdevila-Cortada
    •  & Núria López

  • Letter |

    A universal descriptor for the prediction of C–H bond activation barriers has been established, and combined with a thermodynamic analysis of methane activation, to provide design rules for various types of heterogeneous catalysts.

    • Allegra A. Latimer
    • , Ambarish R. Kulkarni
    •  & Jens K. Nørskov

  • News & Views |

    Computer networks, trained with data from delayed-fluorescence materials that have been successfully used in organic light-emitting diodes, facilitate the high-speed prediction of good emitters for display and lighting applications.

    • Shuzo Hirata
    •  & Katsuyuki Shizu

  • Article |

    Studies of the phonon damping mechanism in glasses reveal scaling with the wavevector k which is different from the traditionally assumed Rayleigh scattering. These findings are related to long-range correlations in the local stress.

    • Simon Gelin
    • , Hajime Tanaka
    •  & Anaël Lemaître

  • Article |

    A large-area fabrication approach to achieve three-dimensional architectured metamaterials, with structural features spanning seven orders of magnitude, results in advanced mechanical properties, including high elasticity.

    • Xiaoyu Zheng
    • , William Smith
    •  & Christopher M. Spadaccini

  • Article |

    Molecular materials are shown to have asymmetry in their elastic modulus and coefficient of thermal expansion in tension and compression, associated with terminal chemical groups that alter network connectivity.

    • Joseph A. Burg
    •  & Reinhold H. Dauskardt

  • Interview |

    Angelos Michaelides, Professor in Theoretical Chemistry at University College London (UCL) and co-director of the Thomas Young Centre (TYC), explains to Nature Materials the challenges in materials modelling and the objectives of the TYC.

    • David Ciudad

  • News & Views |

    Materials simulations have become a dominant force in the world of science and technology. The intellectual challenges lying ahead to sustain such a paradigm shift are discussed.

    • Nicola Marzari

  • Editorial |

    Basic hurdles in materials modelling, such as access to experimental raw data, thwart fast progress. Governmental and grass-roots initiatives have stepped up to help overcome current limitations.

  • Article |

    Electronic many-body effects are used to control the electron effective mass, and thus the plasma energy and electrical conductivity, of thin films of the correlated metals SrVO3 and CaVO3, making them good candidates as transparent conductors.

    • Lei Zhang
    • , Yuanjun Zhou
    •  & Roman Engel-Herbert

  • News & Views |

    Short-lived topological defects in active liquid crystals can exhibit long-range, long-lived orientational order.

    • Denis Bartolo

Browse broader subjects

Browse narrower subjects

Browse Theory and computation across other nature.com journals