AB-INITIO FULL CHARGE-DENSITY STUDY OF THE ATOMIC VOLUME OF ALPHA-PHASE FR, RA, AC, TH, PA, U, NP, AND PU

Citation
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
Citations number
29
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
55
Issue
8
Year of publication
1997
Pages
4947 - 4952
Database
ISI
SICI code
0163-1829(1997)55:8<4947:AFCSOT>2.0.ZU;2-2
Abstract
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 .