Ab-initio dynamical properties of the Be(0001) surface

被引：26
作者：
Lazzeri, M
de Gironcoli, S
机构：
[1] Ist Nazl Fis Mat, I-34014 Trieste, Italy
[2] Scuola Int Super Studi Avanzati, I-34014 Trieste, Italy
来源：
SURFACE SCIENCE | 1998年 / 402卷 / 1-3期
关键词：
beryllium; density functional calculations; surface phonons;
D O I：
10.1016/S0039-6028(97)00993-X
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present a first-principles calculation of the dynamical properties of the Be(0001) surface, as obtained by state of the art density-functional perturbation theory. We calculate the dynamical properties of fully relaxed 12-layer Be slabs, and find significantly different results from those obtained using a bulk-truncated geometry. Our results are in excellent agreement with recent EELS experiments, and show that three layers are involved in the surface dynamics, (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：715 / 718
页数：4
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