RELATIVISTIC EFFECTS ON GROUND-STATE PROPERTIES OF 4D-TRANSITION AND 5D-TRANSITION METALS
RELATIVISTIC EFFECTS ON GROUND-STATE PROPERTIES OF 4D-TRANSITION AND 5D-TRANSITION METALS
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DOI：
10.1088/0953-8984/2/19/006
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发表时间：
1990-05-14
影响因子：
2.7
通讯作者：
FAHNLE, M
中科院分区：
文献类型：
--
作者：
ELSASSER, C;TAKEUCHI, N;FAHNLE, M
计算了具有面心立方晶格的 4d 和 5d 过渡金属（Rh、Pd、Ag 和 Ir、Pt、Au）的内聚能、体积模量和平衡晶格常数。对于根据局部密度近似的密度泛函理论的总能量计算，作者使用了从头算赝势方法。使用非相对论或标量相对论离子赝势对每个元素进行了两次计算。价电子的赝波函数和电荷密度由源自原子 d 赝波函数的平面波和局域轨道的混合基础表示。对于 5d 金属，他们发现相对论处理的结果得到了显着改善，正如预期的那样，因为它们具有重原子核。在 4d 金属的情况下，相对论结果与 5d 金属具有相似的质量，但现在非相对论值稍微接近实验结果，可能是由于误差抵消效应。
Cohesive energies, bulk moduli and equilibrium lattice constants have been calculated for the 4d and 5d transition metals with face-centred cubic crystal lattices (Rh, Pd, Ag and Ir, Pt, Au). For the total energy calculations according to the density functional theory on the local density approximation the authors have used an ab initio pseudopotential method. Two calculations have been performed for each element using either nonrelativistic or scalar-relativistic ionic pseudopotentials. The pseudo-wavefunctions and charge densities of the valence electrons have been represented by a mixed basis of plane waves and localised orbitals derived from the atomic d pseudo-wavefunctions. For the 5d metals they find a significant improvement of the results by the relativistic treatment, as expected because of their heavy atomic nuclei. In the case of the 4d metals the relativistic results are of similar quality as for the 5d metals, but now the nonrelativistic values are slightly closer to the experiment, possibly due to an error cancellation effect.