Electronic, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) by first-principles

• First study of the electronic, structure, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) by first principles.
• PBE-mBJ calculation reveals a wider band gap in spin down state indicating its half-metallic electronic character.
• The large spin magnetic moment on Ni and V cations indicates the ferromagnetic interaction which makes this compound suitable candidate for spintronics applications.
• An optical band gap reveals that this compound is also useful for the application in optoelectronics.

This article reports the electronic, structure, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) studied by employing density functional theory with local density approximation (LDA), generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof-96 (PBE) and modified Becke–Johnson (mBJ) exchange-correlation potential and energy. The band structure and density of states of these compounds are also presented. The total density of states (DOS) for up and down spin states clearly split, which means that the exchange interaction causes the ordered spin arrangement. PBE-mBJ calculation reveals a wider band gap in spin down state, which shows a half-metallic electronic character at the equilibrium state. The spin-polarized calculations indicate metallic nature in orthorhombic crystalline phase. It is also noted that the optical conductivity for PBE-mBJ is larger than that of LDA and PBE-GGA. Furthermore, the results show a half-metallic ferromagnetic ground state for Ni(pyz)V4O10 in PBE-mBJ potential. The present results suggest Ni(pyz)V4O10 compound as a potential candidate for the future optoelectronic and spintronic applications.