ISSN:
0020-7608
Keywords:
molybdenum
;
phase stability
;
relativity
;
Douglas-Kroll
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The body-centered cubic-face-centered cubic (bcc-fcc) structural phase stability of molybdenum (Mo) is studied as a function of volume with both nonrelativistic and scalar-relativistic linear combinations of Gaussian-type orbitals-fitting functions (LCGTO-FF) calculations. It is demonstrated that relativity has a significant, albeit small effect, on the bcc-fcc structural energy difference, which increases with pressure. The scalar-relativistic structural energy difference curve is shown to be in excellent agreement with an earlier scalar-relativistic calculation using the full-potential linear muffin-tin orbital (FP-LMTO) method, clearly demonstrating the ability of the scalar-relativistic LCGTO-FF method to resolve an extremely subtle relativistic effect. It is argued that relativity will tend to delay pressure-induced structural phase transitions that are triggered by electron band reordering. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 825-830, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
