Ab initio lattice dynamics and elastic constants of ZrC

被引：66

作者：

Jochym, PT ^{[1
]}

Parlinski, K ^{[1
]}

机构：

[1] Inst Nucl Phys, PL-31342 Krakow, Poland

来源：

EUROPEAN PHYSICAL JOURNAL B | 2000年 / 15卷 / 02期

关键词：

D O I：

10.1007/s100510051124

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Atr initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states fur the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are determined from the Hellmann-Feynman forces induced by atomic displacements is a 2x2x2 supercell. The elastic constants are found using the deformation method and successfully compare with experimental data.

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页码：265 / 268

页数：4

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