This article was published online on 13 May 2013. An error was subsequently identified. This notice is included in the online and print versions to indicate that both have been corrected on 17 May 2013.
Electronic structure of francium
Article first published online: 13 MAY 2013
© 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 17, pages 2070–2077, September 5, 2013
How to Cite
How to cite this article: Int. J. Quantum Chem. 2013, 113, 2070–2077. DOI: 10.1002/qua.24466, ,
- Issue published online: 19 JUL 2013
- Article first published online: 13 MAY 2013
- Manuscript Accepted: 5 APR 2013
- Manuscript Received: 3 APR 2013
- Manuscript Revised: 3 APR 2013
- Schools, University 'N' (and) Resources in the Sciences and Engineering-A (SUNRISE; NSF/GMU GK-12 Fellows Project). Grant Number: DGE 0638680 (07/07-06/12)
- ONR. Grant Number: N00014-09-1–1025
- electronic structure;
- density functional theory
This article presents the first calculations of the electronic structure of francium for the bcc, fcc, and hcp structures, using the linearized augmented plane wave (LAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) were used to calculate the electronic structure and total energy of francium (Fr). The GGA and LDA both found the total energy of the hcp structure to be slightly below that of the fcc and bcc structures, respectively. This is in agreement with similar results for the other alkali metals where the bcc structure is found not to be the ground state in contradiction to experiment. The equilibrium lattice constant, bulk modulus, and superconductivity parameters were calculated. Calculations of the enthalpy of the system suggest a structural transition from hcp to bcc under a pressure of 0.57 GPa. Using the McMillan-Gaspari-Gyorffy theories, we found that under further pressures, in the range of 3–14 GPa, Fr could be a superconductor with critical temperature up to 7 K. This is consistent with the other alkali metals and originates from an increase of the d-like density of states at the Fermi level, which makes the alkali metals behave like transition metals. © 2013 Wiley Periodicals, Inc.