S. D. Borisova, G. G. Rusina, S. V. Eremeev, E. V. Chulkov, “Dimers of heavy <nobr>$p$</nobr>-elements of groups IV-VI: Electronic, vibrational, and magnetic properties”, Pis'ma v Zh. Èksper. Teoret. Fiz., 2016, Volume 103, Issue 7,Pages <nobr>533

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CONDENSED MATTER

Dimers of heavy $p$-elements of groups IV-VI: Electronic, vibrational, and magnetic properties

S. D. Borisova^ab, G. G. Rusina^ba, S. V. Eremeev^ab, E. V. Chulkov^c

^a Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences
^b National Research Tomsk State University
^c Departamento de Física de Materiales and CFM, Centro Mixto CSIC-UPV/EHU

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.

Received: 03.02.2016
Revised: 24.02.2016

DOI: 10.7868/S0370274X16070092