Structural properties of crystalline uranium from linear combination of Gaussian-type orbitals calculations

✍ Scribed by J. C. Boettger; M. D. Jones; R. C. Albers

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 130 KB
• Volume: 75
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)75:4/5<911::aid-qua55>3.0.co;2-x

✦ Synopsis

Scalar-relativistic linear combinations of Gaussian-type orbitals᎐fitting Ž . Ž . function LCGTO᎐FF calculations, using the local density approximation LDA and Ž . generalized gradient approximation GGA to density functional theory, were used to determine the atomic volumes, bulk moduli, and relative stabilities of uranium in the fcc, Ž . bcc, and ␣-U orthorhombic phases. The ␣-U phase is found to be the most stable, in agreement with experiment. The LDA yields an atomic volume that is about 7% smaller than experiment, while the GGA produces near perfect agreement with experiment. The numerical stability of the LCGTO᎐FF results is tested by comparison with a similar series of scalar᎐relativistic calculations using the full-potential linearized augmented plane-Ž . wave FLAPW method. The results obtained with the two methods are in excellent agreement, demonstrating the ability of the LCGTO᎐FF method to address the properties of a light actinide metal in its low-symmetry ␣ phase.