LDA simulations of pressure-induced anomalies in c/a and electric-field gradients for Zn and Cd

被引:68
作者
Novikov, DL
Freeman, AJ
Christensen, NE
Svane, A
Rodriguez, CO
机构
[1] AARHUS UNIV,INST PHYS & ASTRON,DK-8000 AARHUS C,DENMARK
[2] INST FIS LIQUIDOS & SISTEMAS BIOL,GRP FIS SOLIDO,RA-1900 LA PLATA,ARGENTINA
来源
PHYSICAL REVIEW B | 1997年 / 56卷 / 12期
关键词
D O I
10.1103/PhysRevB.56.7206
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present results of ab initio simulations of the effect of hydrostatic pressure on the electronic structure, lattice parameters, and electric-field gradients (EFG) for hcp Zn and Cd using the full-potential linear muffin-tin orbital method in conjunction with the new Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) to the density functional for exchange correlation. Theoretical equilibrium volumes for Zn and Cd cue found to be in excellent agreement with experiment (whereas non-GGA corrected local density approximation underestimates them by as much as 10%). We find an anomaly in the pressure dependence of c/a at reduced unit cell volumes (at V/V-0 similar or equal to 0.89 for Zn and in a broad region from V/V-0=0.92 to 0.85 for Cd) and a similar anomaly in the EFG tenser. At the same time we do not find the electronic topological transition due to the destruction of a giant Kohn anomaly which was previously thought to be responsible for the lattice anomalies in Zn.
引用
收藏
页码:7206 / 7214
页数:9
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