Vitos, Levente2; Kollár, J.3; Skriver, Hans Lomholt2
1 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark2 Department of Physics, Technical University of Denmark3 Research Insitute for Solid State Physics
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.
Physical Review B Condensed Matter, 1997, Vol 55, Issue 8, p. 4947-4952