尖晶石纳米棋盘起源的第一性原理
Origin of Spinel Nanocheckerboards via First Principles
摘要：
自组织纳米棋盘已经在Mn基尖晶石中实验性地制备，但尚未用第一性原理解释。利用密度泛函理论，我们解释了$\mathrm{ZnMn_xGa_{2-x}O_4}$系统的相图和纳米棋盘的起源。我们预测在零温度下的总相分离，然后显示动力学，热力学和Jahn-Teller物理学的组合，产生系统的观察到的行为。我们发现{011}表面是强烈的能量偏好，这要求纯粹的几何考虑棋盘排序。
英文摘要：
Self-organizing nanocheckerboards have been experimentally fabricated in Mn-based spinels, but have not yet been explained with first principles. Using density-functional-theory, we explain the phase diagram of the $\mathrm{ZnMn_xGa_{2-x}O_4}$ system and the origin of nanocheckerboards. We predict total phase separation at zero temperature, then show the combination of kinetics, thermodynamics, and Jahn-Teller physics that generates the system's observed behavior. We find the {011} surfaces are strongly-preferred energetically, which mandates checkerboard ordering by purely geometrical considerations.
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