L. Vitos et al., AB-INITIO FULL CHARGE-DENSITY STUDY OF THE ATOMIC VOLUME OF ALPHA-PHASE FR, RA, AC, TH, PA, U, NP, AND PU, Physical review. B, Condensed matter, 55(8), 1997, pp. 4947-4952
We have used a full charge-density technique based on the linear muffi
n-tin orbitals method in first-principles calculations of the atomic v
olumes of the light actinides including Fr, Ra, and Ac in their low-te
mperature crystallographic phases. The good agreement between the theo
retical and experimental values along the series support the picture o
f 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
.