We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Dimers of heavy p-elements of groups IV-VI: Electronic, vibrational, and magnetic properties.
- Authors
Borisova, S.; Rusina, G.; Eremeev, S.; Chulkov, E.
- Abstract
Equilibrium lengths and binding energies, vibrational frequencies, width of the HOMO-LUMO gap, and the magnetic anisotropy energies for one- and two-component dimers of heavy p elements of Groups IV (Sn, Pb), V (Sb, Bi), and VI (Se, Te) with a pronounced relativistic effect have been calculated with the use of the formalism of the density functional theory. It has been shown that it is necessary to take into account the spin-orbit coupling, which significantly affects the energy parameters of clusters. The analysis of the data obtained has revealed that the Pb-Te, Pb-Se, Sn-Te, and Sn-Se dimers have the widest gap at the Fermi level and the lowest reactivity. The magnetic anisotropy energy has been calculated for all single- and doublecomponent dimers and the direction of the easy magnetization axis has been determined.
- Subjects
MOLECULAR structure of dimers; HEAVY elements; MAGNETIC properties of solids; MAGNETIC anisotropy; DENSITY functional theory
- Publication
JETP Letters, 2016, Vol 103, Issue 7, p471
- ISSN
0021-3640
- Publication type
Article
- DOI
10.1134/S0021364016070043