| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1614691 | Journal of Alloys and Compounds | 2013 | 10 Pages |
Abstract
⺠We study electronic and bonding properties of MgH2 systems containing vacancies. ⺠We examine two different transition metals as dopants, Nb and Zr atoms. ⺠We use ADF-DFT to compute the crystal orbital overlap population. ⺠We use VASP-DFT to compute binding energies and DOS.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
C.R. Luna, E. Germán, C. Macchi, A. Juan, A. Somoza,