摘要
本文采用基于密度泛函理论发展的嵌入原子方法,推导了由半经验函数嵌入能和排斥势所表达的表面晶格动力学矩阵公式,以CU(100)面为例,得到了该面三个主要对称方向的色散关系.其中,沿 FX 方向的瑞利声子色散曲线与新近的电子能量损失谱所得实验结果相比,符合较好.文中还讨论了一些表面模的局域程度以及振动方式.
The Embedded Atom Method is applied to study the properties of surface phonons of transition metal Cu. We derive the formula of surface lattice dynamical matrix from the se-miempirical functions. As an example, we calculate the surface phonon dispersions on Cu (100) surface; the calculated Raileigh phonon dispersion curve on Cu(100) along the direction ΓX is compared with that measured by electon-energy-loss-spectroscopy, and satifactory agreement is obtained.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1989年第6期900-906,共7页
Acta Physica Sinica
