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Connections between local and macroscopic properties in solids: The case of N in Ⅲ-V-N alloys

机译：固体局部和宏观性能之间的联系：Ⅲ-Ⅴ-N合金中N的情况

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摘要

Although it is well known that dilute species often significantly modify the properties of solids in which they are hosted, a basic question remains open: How critical are their local properties in determining the macroscopic ones of the host material? Here we address this issue by taking N in dilute Ⅲ-V-N alloys as a paradigmatic case and propose an original approach based on synergic progress in x-ray spectroscopies, density functional theory simulations, and hydrogen exposure as a tool to modify local bonding. In this way we are able to clarify how local properties operate by identifying the coupling mechanism between specific atomic orbitals responsible for the changes of both deep and band edge states. The success of our approach indicates a new way to connect local and macroscopic properties.
机译：尽管众所周知，稀物质通常会显着改变其所在固体的特性，但仍然存在一个基本问题：在确定主体材料的宏观特性时，其局部特性有多重要？在这里，我们以稀薄的Ⅲ-V-N合金中的N作为范例来解决这个问题，并基于x射线光谱学的协同进展，密度泛函理论模拟和氢暴露作为修改局部键合的工具，提出了一种原始方法。通过这种方式，我们能够通过确定负责深和能带边缘状态变化的特定原子轨道之间的耦合机制，来阐明局部性质是如何工作的。我们方法的成功表明了一种连接局部和宏观属性的新方法。

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  • 来源
    《Physical review》 |2014年第8期|085301.1-085301.5|共5页
  • 作者

    L. Amidani; G. Ciatto; F. Boscherini; F. Filippone; G. Mattioli; P. Alippi; F. Bondino; A. Polimeni; M. Capizzi; A. Amore Bonapasta;

  • 作者单位

    Department of Physics and Astronomy, University of Bologna, viale C. Berti Pichat 6/2, 40127 Bologna, Italy ,CNISM, c/o Department of Physics and Astronomy, University of Bologna, viale C. Berti Pichat 6/2, 40127 Bologna, Italy;

    Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif sur Yvette Cedex, France;

    Department of Physics and Astronomy, University of Bologna, viale C. Berti Pichat 6/2, 40127 Bologna, Italy ,Consiglio Nazionale delle Ricerche-Istituto Officina dei Materiali (IOM), Area Science Park, S.S. 14, Km. 163.5, 34149 Trieste, Italy;

    Consiglio Nazionale delle Ricerche-Istituto di Struttura della Materia (ISM), Via Solaria Km 29.5, CP 10, I-00016 Monterotondo Stazione, Italy;

    Consiglio Nazionale delle Ricerche-Istituto di Struttura della Materia (ISM), Via Solaria Km 29.5, CP 10, I-00016 Monterotondo Stazione, Italy;

    Consiglio Nazionale delle Ricerche-Istituto di Struttura della Materia (ISM), Via Solaria Km 29.5, CP 10, I-00016 Monterotondo Stazione, Italy;

    Consiglio Nazionale delle Ricerche-Istituto Officina dei Materiali (IOM), Area Science Park, S.S. 14, Km. 163.5, 34149 Trieste, Italy;

    Department of Physics and CNISM, Sapienza Universita di Roma, piazzale A. Moro 2, 00185 Rome, Italy;

    Department of Physics and CNISM, Sapienza Universita di Roma, piazzale A. Moro 2, 00185 Rome, Italy;

    Consiglio Nazionale delle Ricerche-Istituto di Struttura della Materia (ISM), Via Solaria Km 29.5, CP 10, I-00016 Monterotondo Stazione, Italy;

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  • 正文语种 eng
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  • 关键词

    density functional theory, local density approximation, gradient and other corrections; theory, models, and numerical simulation;

    机译：密度泛函理论;局部密度近似;梯度和其他校正;理论;模型和数值模拟;

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