The force constants between planes in lattice dynamics have been derived from a new model set by the Embedded Atom Method(EAM),based on tile results from density-functional theory.The semiempirical functions for Cu ha...The force constants between planes in lattice dynamics have been derived from a new model set by the Embedded Atom Method(EAM),based on tile results from density-functional theory.The semiempirical functions for Cu have been obtained by EAM,and the force constants between planes of Cu are calculated,which produce phonon dispersions in agreement with experiments.展开更多
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...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.展开更多
文摘The force constants between planes in lattice dynamics have been derived from a new model set by the Embedded Atom Method(EAM),based on tile results from density-functional theory.The semiempirical functions for Cu have been obtained by EAM,and the force constants between planes of Cu are calculated,which produce phonon dispersions in agreement with experiments.
文摘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.
