Systematic approach for determination of equilibrium atomic surface structure
Systematic approach for determination of equilibrium atomic surface structure
复制标题
确定平衡原子表面结构的系统方法
DOI：
--
复制
发表时间：
2010
期刊：
影响因子：
--
通讯作者：
Anton Van der Ven
中科院分区：
文献类型：
--
作者：
John C. Thomas;N. Modine;J. Millunchick;Anton Van der Ven
尽管原子尺度表面表征的重要性日益增加，但原子表面结构预测自动化的技术水平落后于体结构预测的最新进展。在本文中，我们提出了一种方法，通过两个步骤的过程中，可以系统地确定不佳的平衡表面结构，并将这种方法应用到GaAs（001）表面。首先，我们证明了复杂的表面结构的趋势可以简化为一个小的基本结构规则，然后可以用来有效地生成许多可能的表面重建原型。其次，我们使用第一性原理能量计算筛选低能量的原型，并应用集群扩展形式主义，探索在表面的网站能够低能量物种取代的构型激发的效果。使用这种方法，我们生成了一个数据库的所有可能的重建原型的V族丰富的III-V（001）表面，然后使用它来获得GaAs（001）重建相图从第一性原理。我们还确定了一个类$（4 ifmmode 伊梅塞尔 在纯GaAs上几乎稳定，并且在动力学受限的生长状态和应变稳定的III-V合金表面上可能是重要的。
Despite the increasing importance of atomic-scale surface characterization, the state of the art in automating the prediction of atomic surface structure lags behind recent advances in bulk structure prediction. In this paper we present an approach whereby poorly characterized equilibrium surface structure can be systematically determined via a two-step process and apply this approach to the GaAs(001) surface. First we demonstrate that trends in complex surface structure are reducible to a small set of basic structural rules which can then be used to efficiently generate many likely surface reconstruction prototypes. Second we use first-principles energy calculations to screen for low-energy prototypes and apply the cluster expansion formalism to explore the effect of configurational excitations at surface sites capable of low-energy species substitution. Using this method, we generate a database of all likely reconstruction prototypes for the group-V-rich III-V (001) surface, which is then used to obtain the GaAs(001) reconstruction phase diagram from first principles. We also identify a class of $(4ifmmode imeselse exttimesfi{}3)$ reconstructions that is nearly stable on pure GaAs and is likely important in kinetically limited growth regimes and on strain-stabilized III-V alloy surfaces.