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Ab initio full charge-density study of the atomic volume of alpha-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu
被引:41
|作者:
Vitos, L
Kollar, J
Skriver, HL
机构:
[1] TECH UNIV DENMARK, CTR ATOM SCALE MAT PHYS, DK-2800 LYNGBY, DENMARK
[2] TECH UNIV DENMARK, DEPT PHYS, DK-2800 LYNGBY, DENMARK
关键词:
D O I:
10.1103/PhysRevB.55.4947
中图分类号:
T [工业技术];
学科分类号:
08 ;
摘要:
We have used a full charge-density technique based on the linear muffin-tin orbitals method in first-principles calculations of the atomic volumes of the light actinides including Fr, Ra, and Ac in their low-temperature crystallographic phases. The good agreement between the theoretical and experimental values along the series support the picture of itinerant 5f electronic states in Th to Pu. The increased deviation between theory and experiment found in Np and Pu may be an indication of correlation effects not included in the local density approximation.
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页码:4947 / 4952
页数:6
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