基于通过经验参数化方法确定的铌酸锂晶体内离子间互作用势参数,计算了该晶体中点缺陷的形成能,由此判断锂Frenkel对是化学计量比铌酸锂晶体中的本征缺陷,锂空位模型为描述一致熔化组分铌酸锂晶体中点缺陷的主导类型.
The formation energies of point defects in lithium niobate crystals were calculated in terms of the inter-ionic potential parameters and shell model parameters, determined by empirical parameterization. The results show that Li Frenkel disorders are the intrinsic defects in stoichio-metric lithium niobate crystals and Li vacancy model is the dominant defect species in congruent lithium niobate crystals.
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