Crystal structure from one-electron theory.
Crystal structure from one-electron theory.
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DOI：
10.1103/physrevb.31.1909
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发表时间：
1985-02
期刊：
影响因子：
--
通讯作者：
H. L. Skriver
中科院分区：
文献类型：
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作者：
H. L. Skriver
利用线性松饼-锡轨道法和安徒生力定理，研究了三维、四维和五维过渡金属在零压力和零温度下的晶体结构。我们发现，虽然理论似乎高估了结构能差，但除了Au 79外，预测的晶体结构都与实验相符。此外，我们还研究了压力对碱金属（3li, Na 11, Rb 37, Cs 55）和选定的镧系金属（57la, Ce 58, Lu 71）和锕系金属（90th, Pa 91）的影响。在这些情况下，该理论对密排结构的稳定性给出了准确的预测，但发现对α-U等开放结构的预测不太准确。
We have studied the crystal structures of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen’s force theorem. We find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except Au 79. In addition, we have investigated the effect of pressure upon the alkali metals (3 Li, Na 11, Rb 37, Cs 55) and selected lanthanide metals (57 La, Ce 58, Lu 71) and actinide metals (90 Th, Pa 91). In these cases the theory gives accurate predictions of the stability of the close-packed structures but is found to be less accurate for open structures such as α-U.