Atomic vibrations in alpha-quartz with silicon vacancies

International Conference on Mechanical Engineering and Applied Composite Materials

机械制造;材料科学

Kislov, A.N.^1 ; Zatsepin, A.F.^1

Ural Federal University, 19 Mira Street, Ekaterinburg

620002, Russia^1

关键词: Atomic vibration;    Computer modeling;    Equilibrium structures;    First principles;    Lattice energies;    Local density;    Recursion methods;    Silicon vacancies;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/307/1/012043/pdf
DOI  :  10.1088/1757-899X/307/1/012043

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

A study of atomic structures and localized symmetrized vibrations in α-quartz with silicon vacancies in different charge states is presented. This study is performed by computer modeling on the basis of the first-principle type potentials. The equilibrium structures are optimized by minimizing the lattice energy. The phonon symmetrized local densities of states are calculated by means of a recursion method. Moreover, frequencies of localized vibrations of A- and B-symmetries induced by silicon vacancies are determined. The results are discussed in comparative manner for the silicon vacancy in three charge states.