Calculation of elastic constants in UC, US, and UTe
- 1. The Condensed Matter Theory Group, Department of Physics, Uppsala University, P.O. Box 530, Uppsala (Sweden)
- 2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
- 3. European Institute for Transuranium Elements, Postfach 2340, D-76125, Karlsruhe (Germany)
Description
The calculated electronic structure and charge density of UC and US are reported. We also report calculations on the elastic constants of the cubic compounds UC, US, and UTe using the local-spin-density approximation (LSDA) to the exchange and correlation potential. Good agreement between calculations and experiment has been obtained for UC and US suggesting that the chemical bonding is well reproduced by LSDA for these two compounds. In contrast, for UTe the calculations do not reproduce the measured negative Poissons ratio (negative C12). We suggest that the failure to describe the elasticity of UTe reflects the weakness of LSDA in describing accurately electron systems that are strongly correlated and we speculate that UTe is an anomalous, possibly mixed valent, system
Additional details
Publishing Information
- Journal Title
- Physical Review. B, Condensed Matter
- Journal Volume
- 52
- Journal Issue
- 4
- Journal Page Range
- p. 2496-2503.
- ISSN
- 0163-1829
- CODEN
- PRBMDO
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 26069347
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- CHEMICAL BONDS; ELASTICITY; ELECTRONIC STRUCTURE; URANIUM CARBIDES; URANIUM SULFIDES; URANIUM TELLURIDES
- Descriptors DEC
- ACTINIDE COMPOUNDS; CARBIDES; CARBON COMPOUNDS; CHALCOGENIDES; MECHANICAL PROPERTIES; SULFIDES; SULFUR COMPOUNDS; TELLURIDES; TELLURIUM COMPOUNDS; URANIUM COMPOUNDS