P-rich GaP(001) (2x1)/(2x2) surface: A hydrogen-adsorbate structure determined from first-principles calculations

被引：52

作者：

Hahn, PH

Schmidt, WG

Bechstedt, F

Pulci, O

Del Sole, R

机构：

[1] Univ Roma Tor Vergata, Dipartimento Fis, Ist Nazl Fis Mat, I-00133 Rome, Italy

[2] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany

来源：

PHYSICAL REVIEW B | 2003年 / 68卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.68.033311

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We perform first-principles total-energy and electronic structure calculations in order to determine the atomic structure of the P-rich (2 X 1)/(2 X 2) reconstruction commonly observed for GaP(001) surfaces grown by gas-phase epitaxy. A monolayer of buckled phosphorus dimers stabilized by hydrogen adsorbed in an alternating sequence is found to be energetically stable and to be consistent with the experimental data.

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