Abinitio Calculation Of The Phonon-Dispersion Relation - Application To Si
PHYSICAL REVIEW B(1982)
摘要
We demonstrate that by using atomic numbers and masses of constituent elements and crystal structures as the only input information, phonon dispersion curves of crystals can be calculated from first principles within the local-density-functional formalism. As shown by an exemplary calculation for the [001]-direction phonon dispersion curves of Si, the agreement with experiment is excellent. The calculation is carried out using the ab initio pseudopotential method and the Hellmann-Feynman theorem.
更多查看译文
关键词
dispersion relation,first principle,crystal structure
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络