First-principles surface phase diagram for hydrogen on GaN surfaces

被引：237

作者：

Van de Walle, CG

Neugebauer, J

机构：

[1] Xerox Corp, Palo Alto Res Ctr, Palo Alto, CA 94304 USA

[2] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[3] Paul Drude Inst, D-10117 Berlin, Germany

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 06期

关键词：

D O I：

10.1103/PhysRevLett.88.066103

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

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页码：4 / 066103

页数：4

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