First-principles study of the magnetic properties of NpN, PuN and AmN
AbstractThe electronic structure, magnetic, dynamical and thermodynamic properties of the actinide nitrides, NpN, PuN, and AmN are explored using ab initio pseudopotential and density functional perturbation theories. The results show that PuN exhibits half-metallic properties, while AmN and NpN are found to be metallic; the calculated total magnetic moments are 3.11μB for NpN, 4.85μB for PuN and 6.00μB for AmN. The electronic structure calculation indicates, for the minority-spin, that the states close to Fermi-level are mainly due to the N-p states with a small admixture of Np, Pu and Am d and f states, while for the majority spin, the states close to Fermi-level exhibit mainly N-p character with a strong admixture of huge Np, Pu and Am f states, and a small admixture of Np, Pu and Am d orbitals. Moreover, the phonon band structure of NpN, PuN and AmN shows that the longitudinal and transverse acoustic phonon modes have flatness along a large part of the Brillouin zone, which gives–consequently–two sharp peaks for the acoustic modes. Finally we used quasiharmonic approximation to determine the temperature dependence of mean-squared displacements, entropy, and heat capacity. We found that for high temperatures, N atoms show higher vibrational amplitudes as compared to Am, Pu and Np atoms. In addition, we found that the entropy and heat capacity originate principally from actinides (Am, Pu and Np)-acoustic modes and from N-optical modes.
Download InfoIf you experience problems downloading a file, check if you have the proper application to view it first. In case of further problems read the IDEAS help page. Note that these files are not on the IDEAS site. Please be patient as the files may be large.
As the access to this document is restricted, you may want to look for a different version under "Related research" (further below) or search for a different version of it.
Bibliographic InfoArticle provided by Elsevier in its journal Physica A: Statistical Mechanics and its Applications.
Volume (Year): 391 (2012)
Issue (Month): 24 ()
Contact details of provider:
Web page: http://www.journals.elsevier.com/physica-a-statistical-mechpplications/
ab initio calculation; Magnetism; Phonon; Actinide nitrides;
You can help add them by filling out this form.
reading list or among the top items on IDEAS.Access and download statisticsgeneral information about how to correct material in RePEc.
For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: (Zhang, Lei).
If references are entirely missing, you can add them using this form.