; 1 ; in Month : December (2019) Article No : snnj-v1-1001
P Vajeeston, F Bianchini, M Rasukkannu and H Fjell

Abstract The electronic structure, structural stability, dynamical, mechanical, ionic conductivity, optical properties, and bonding nature of LaAuO3 are investigated by means of first principle calculations based on density functional theory (DFT). The equilibrium structural parameters are obtained within the general gradient approximation (GGA), in particular using the Perdew Burke Ernzerhof (PBE) exchange correlation functional, while the electronic structure is investigated using the screened hybrid functional proposed by Heyd, Scuseria and Ernzerhof (HSE06). The computed band gaps values and the nature of the electronic structure are found to be similar to ZnO and GaN. The detailed chemical bonding analysis reveals the nature of bonds: La–O exhibit mainly ionic interaction, whereas Au-O exhibits iono-covalent interactions. This study provides a fundamental understanding of the structural, mechanical, and electronic properties of LaAuO3.

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