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中国物理学会期刊

碱土氟化物离子晶体中点缺陷形成能计算

CSTR: 32037.14.aps.48.1261

CALCULATIONS OF THE FORMATION ENERGIES OF POINT DEFECTS IN ALKALINE EARTH FLUORIDES

CSTR: 32037.14.aps.48.1261
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  • 基于以前通过经验参数化途径得到的碱土氟化物电子壳模型参数和离子间互作用势参数,计算了CaF2,SrF2和BaF2晶体中点缺陷形成能.计算并对比了SrF2和BaF2的声子色散曲线与非弹性中子散射实验数据,再一次复验了经验参数集的质量.

     

    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 fluoridds, 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 a retest for the quality of these parameters.

     

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