Ab initio full charge-density study of the atomic volume of alpha-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    SPACE-FILLING CELLS;    ACTINIDE METALS;    LIGHT ACTINIDES;    SURFACE-ENERGY;    EQUATION;    PRESSURE;    ORBITALS;    STATE;    SI;   

DOI  :  10.1103/PhysRevB.55.4947

来源: SCIE

【 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.

【 授权许可】

Free