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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页数：4
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