Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

Samir F. Matar (1) , Rainer Pöttgen (2) , Adel F. Al Alam (3) , Naïm Ouaïni (3)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Institut für Anorganische und Analytische Chemie
3 Faculté des Sciences et de Génie Informatique

The electronicstructure of the ternary nitride Li2ZrN2 is examined from abinitio with DFT computations for an assessment of the properties of chemicalbonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N-N interactions are found dominant at the top of the valence band of Li2ZrN2 and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li2−xZrN2 (x=∼1) is favored.

Mots clés: Lithium; Nitrides; DFT; Crystal chemistry; Chemical bonding

Domaines: Matériaux

Samir F. Matar, Rainer Pöttgen, Adel F. Al Alam, Naïm Ouaïni. Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2. Journal of Solid State Chemistry, 2012, 190, pp.191-195. ⟨10.1016/j.jssc.2012.02.038⟩. ⟨hal-00700243⟩