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In this research, we are interested to study the physical properties of the double perovskite oxide Ba 2 GdNbO 6  under the effect of octahedral tilting, where this material crystallises in the tetragonal structure ( I4/m  (no. 87),  Z  = 2). The structural, electronic and magnetic properties are investigated using the spin-polarised density functional theory within the framework of the GGA +  U  approximation. The structural stability for Ba 2 GdNbO 6  compound has been verified; this shows that  I4/m  structure is reported as stable ground state of Ba 2 GdNbO 6  compound. The phenomenon of octahedral tilting contributes to the stability of this material and to the apparition of the quantum aspect. The  X- spectra study show that the structural transition can occur between the  I4/m  symmetry system (the stable ground state) and the  Fmsymmetry system (the excited state), the absorbed radiation of this structural transition corresponds to the Middle-Wave-Infrared (MWIR). The electronic structure of Ba 2 GdNbO 6  compound has been investigated in the stable ground state; the results show that the octahedral Ba 2 GdNbO 6  compound has semiconductor behaviour with an indirect band gap. The results of total and partial spin-magnetic moments of Ba 2 GdNbO 6  compound show that the main contribution to the total magnetic moment comes from the Gd ion, it is obvious to note that the half-filled in Gd (4 f7 ) orbital is responsible for the semiconductor behaviour. Moreover, the GGA +  U  approximation supported by QTL programme shows that the multiplicity in the occupied  4f- Gd states is corresponding to the lower energy level of ( 8).

Structural, electronic and magnetic properties of the double perovskite Ba 2 GdNbO 6 with octahedral tilting effect: first-principles calculations