紧密结合
哈密顿量(控制论)
无定形固体
态密度
简单(哲学)
电子能带结构
电子结构
凝聚态物理
格子(音乐)
材料科学
物理
性格(数学)
协调数
量子力学
数学
结晶学
化学
几何学
认识论
数学优化
哲学
离子
声学
作者
D. Weaire,M. F. Thorpe
出处
期刊:Physical review
日期:1971-10-15
卷期号:4 (8): 2508-2520
被引量:471
标识
DOI:10.1103/physrevb.4.2508
摘要
Using a simple Hamiltonian of the tight-binding type, rigorous bounds are derived for the density of states of a tetrahedrally bonded solid. These include inner bounds which define a band gap between occupied and unoccupied states. The derivation uses only the assumed perfect coordination of nearest neighbors, and so it holds for all tetrahedrally bonded crystal structures and random networks of the kind proposed for amorphous Si and Ge. Various other results are obtained for the fractional $s$- and $p$- like character of wave functions, the attainment of bounds, and other features of the density of states. A band-structure calculation for the diamond cubic structure serves as a test case.
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