人工晶体学报2012，Vol.41Issue(5)：1366-1370,5.
磷酸镓晶体物理性质及本征点缺陷的研究
Study on Physical Properties and Intrinsic Defects in GaPO4 Crystal
摘要
Abstract
A computer simulation had been performed to investigate physical properties and intrinsic defects in GaPO4 crystal using the GULP software. The interionic potentials used for GaPO4 have been obtained by the relaxed fitting strategy using the crystallographic date and the partial crystal properties. The calculated results using the potential parameters are well coincided with the experimental results. On the basis of it, the mechanical properties, thermal properties and defect formation energies have been obtained. The calculated results indicate that the oxygen vacancy and oxygen Frenkel disorders are easily formed, but the gallium Frenkel disorders are the main intrinsic defects in GaPO4 crystal.关键词
磷酸镓晶体/相互作用势/本征缺陷/形成能Key words
GaPO4 crystal/ interaction potencials/ intrinsic defects/ formation energy分类
数理科学引用本文复制引用
李妍,刘廷禹,赵朝珍..磷酸镓晶体物理性质及本征点缺陷的研究[J].人工晶体学报,2012,41(5):1366-1370,5.
