This article is cited in 4 papers

Semiconductors

Structural, electronic, mechanical, and magnetic properties and relative stability of polymorphic modifications of ReN$_2$ from Ab initio calculation data

I. R. Shein, A. N. Enyashin, A. L. Ivanovskii

Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences, Ekaterinburg

Abstract: A comparative analysis of the structural, electronic, mechanical, and magnetic properties and relative stability has been carried out in terms of ab initio calculations for four possible polymorphic modifications of rhenium dinitride, whose nonmetallic lattices contain both individual nitrogen atoms and dimers N$_2$. It has been found that the recently synthesized hexagonal polymorph ReN$_2$ (structural type 2H-MoS$_2$) is a weak $d^0$ magnet in which the magnetic state is formed due to spin splitting of N 2$p$ states.

Received: 11.03.2013

 English version: Physics of the Solid State, 2013, 55:9, 1821–1825

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