Calculations of the formation energies of point defects in alkaline earth fluorides
Calculations of the formation energies of point defects in alkaline earth fluorides
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DOI：
10.7498/aps.48.1261
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发表时间：
1999-07-01
影响因子：
1
通讯作者：
Ding, DT
中科院分区：
文献类型：
--
作者：
Jin, QH;Feng, SX;Ding, DT
根据经验参数确定的碱土氟化物中离子间相互作用的壳层模型参数和势能参数，计算了CaF2、SRF2和BaF2中点缺陷的形成能。此外，将计算的SrF2和BaF2的声子色散关系与非弹性中子散射的数据进行了比较，以重新检验这些参数的质量。
The formation energies of point defects in CaF2, SrF2 and BaF2 were calculated in terms of the shell model parameters and potential parameters of the interaction between the ions in these alkaline earth fluorides, which had been determined by empirical parameterization. Moreover, the calculated phonon dispersion relations for SrF2 and BaF2 were compared with the data of inelastic neutron scattering as a retest for the quality of these parameters.