超晶格
二进制数
Atom(片上系统)
商
晶体结构
钥匙(锁)
衍生工具(金融)
计算机科学
算法
结晶学
物理
数学
组合数学
凝聚态物理
化学
算术
并行计算
计算机安全
金融经济学
经济
作者
Gus L. W. Hart,Rodney W. Forcade
出处
期刊:Physical Review B
[American Physical Society]
日期:2008-06-26
卷期号:77 (22)
被引量:288
标识
DOI:10.1103/physrevb.77.224115
摘要
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found. We show several applications demonstrating how the algorithm can be used in materials design problems. We predict an altogether new crystal structure in Cd-Pt and Pd-Pt, and several new ground states in Pd-rich and Pt-rich binary systems.
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