First-principles surface phase diagram for hydrogen on GaN surfaces.
First-principles surface phase diagram for hydrogen on GaN surfaces.
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DOI：
10.1103/physrevlett.88.066103
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发表时间：
2002-01
影响因子：
8.6
通讯作者：
C. Walle;J. Neugebauer
中科院分区：
文献类型：
--
作者：
C. Walle;J. Neugebauer
我们讨论了广义表面相图的推导和解释，基于第一性原理密度泛函计算。将该方法应用于氢化GaN表面，我们发现相关重构的吉布斯自由能强烈依赖于温度和压力。选择化学势作为变量，可以得到相图，从而可以直接了解不同结构的相对稳定性。最近的实验比较说明了解释和预测的能量和结构特性的表面在现实的生长条件下的方法的力量。
We discuss the derivation and interpretation of a generalized surface phase diagram, based on first-principles density-functional calculations. Applying the approach to hydrogenated GaN surfaces, we find that the Gibbs free energies of relevant reconstructions strongly depend on temperature and pressure. Choosing chemical potentials as variables results in a phase diagram that provides immediate insight into the relative stability of different structures. A comparison with recent experiments illustrates the power of the approach for interpreting and predicting energetic and structural properties of surfaces under realistic growth conditions.