Density functional theory articles within Nature Materials

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  • Letter
    | Open Access

    Understanding lithium dynamics in solid-state electrolytes used for Li-ion batteries can be challenging. Using nonlinear extreme-ultraviolet spectroscopies, a direct spectral signature of surface lithium ions showing a distinct blueshift relative to the bulk absorption spectra is observed in a prototypical solid-state electrolyte.

    • Clarisse Woodahl
    • , Sasawat Jamnuch
    •  & Michael Zuerch

  • Article |

    High-throughput computation is especially useful for materials screening where synthesis is challenging. Here, it is used to construct a stability map of ternary nitrides, allowing discovery of stable compounds and providing insight into principles that govern nitride stability.

    • Wenhao Sun
    • , Christopher J. Bartel
    •  & Gerbrand Ceder

  • News & Views |

    A synchrotron X-ray diffraction experiment demonstrates an unexpected accumulation of electron density in the interlayer region of TiS2, and provides a benchmark for theoretical models of weak interlayer bonding.

    • Xiaohui Qiu
    •  & Wei Ji

  • Article |

    The photocurrent generated in organic photodetectors and solar cells can be enhanced by increasing light absorption in the active layer. It is now shown that an extended persistence length can increase the oscillator strength of conjugated polymers.

    • Michelle S. Vezie
    • , Sheridan Few
    •  & Jenny Nelson

  • Article |

    Graphene oxide could potentially be used for numerous applications, particularly in electronics. Understanding its structural stability in an ambient atmosphere is essential for the realization of devices. A new study shows that multilayer graphene oxide is in fact metastable at room temperature.

    • Suenne Kim
    • , Si Zhou
    •  & Elisa Riedo

  • Commentary |

    The ramifications of the Car–Parrinello method, a 25-year-old unified approach to computing properties of materials from first principles, have reached out well-beyond materials science.

    • Jürgen Hafner

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