Pseudopotential plane-wave calculation of the structural properties of yttrium
- School of Physics, Georgia Institute of Technology, Atlanta, Georgia (USA)
The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valence state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.
- DOE Contract Number:
- FG05-90ER45431
- OSTI ID:
- 6012515
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 44:18; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
YTTRIUM
ELECTRONIC STRUCTURE
CRYSTAL STRUCTURE
EQUATIONS OF STATE
EXCITED STATES
HCP LATTICES
LATTICE PARAMETERS
MECHANICAL PROPERTIES
CRYSTAL LATTICES
ELEMENTS
ENERGY LEVELS
EQUATIONS
HEXAGONAL LATTICES
METALS
TRANSITION ELEMENTS
360102* - Metals & Alloys- Structure & Phase Studies