First-principles total-energy calculations on Y andα-
- 15 October 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 40 (11) , 7532-7536
- https://doi.org/10.1103/physrevb.40.7532
Abstract
First-principles total-energy calculations have been performed for yttrium in the bcc, fcc, and hcp structures. The density of states at the Fermi energy, cohesive energy, equilibrium lattice constant, and bulk modulus of the ground-state hcp structure are obtained and compared with experimental results. Calculations are also carried out to investigate the lattice expansion and c/a ratio change with the addition of hydrogen.This publication has 31 references indexed in Scilit:
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