SURFACE-ENERGY AND WORK FUNCTION OF THE LIGHT ACTINIDES

被引：45

作者：

KOLLAR, J

VITOS, L

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

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.49.11288

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have calculated the surface energy and work function of the light actinides Fr, Ra, Ac, Th, Pa, U, Np, and Pu by means of a Green's-function technique based on the linear-muffin-tin-orbitals method within the tight-binding representation. In these calculations we apply an energy functional which combines the kinetic energy calculated within the atomic-sphere approximation with Coulomb- and exchange-correlation-energy terms calculated by means of the complete nonspherically symmetric charge density derived from the atomic-sphere potential within nonoverlapping and space-filling cells. The calculated surface energies and work functions are in good agreement with the limited experimental data.

引用

页码：11288 / 11292

页数：5

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