LATTICE DYNAMICS OF HCP METALS COMPUTED FROM AN OPTIMUM-MODEL POTENTIAL

被引:65
作者
GILAT, G
RIZZI, G
CUBIOTTI, G
机构
[1] Comitato Nazionale Per l'Energia Nucleare, Ispra (Varese)
[2] Istituto di Fisica, Universita di Messina, Messina
来源
PHYSICAL REVIEW | 1969年 / 185卷 / 03期
关键词
D O I
10.1103/PhysRev.185.971
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
In recent papers by Shaw and Harrison and by Shaw, the model potential due to Heine, Abarenkov, and Animalu has been reformulated and optimized. This optimum-model potential is employed to obtain energy-wave-number characteristics, from which the phonon dispersion relations for beryllium, magnesium, and zinc are computed. The results of these calculations are compared with experimental results for high-symmetry directions. The fit is unsatisfactory for Be, somewhat better for Mg, and fairly good for Zn. The nonlocal part of the optimum-model potential does not play a significant role for Be and Mg, but is quite important in the case of Zn. By using values higher than unity for m* (the effective mass of the electron, in a.u.), the fit to experimental results could be substantially improved in the case of Mg. On employing m* as an adjustable parameter, a remarkably good fit to the experimental data for Mg was achieved with m*=1.60. © 1969 The American Physical Society.
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页码:971 / +
页数:1
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