Abstract
In this study, the density functional theory has been used to perform the structural, electronic, magnetic and optical properties of the variant stable AgNiF
3
(001) surfaces. The surface morphology is investigated under two truncations, namely AgNiF
3
/AgF (AgF) and AgNiF
3
/NiF (NiF). The enthalpy of formation, relaxation parameter and surface energy results show that the stable AgF and NiF surfaces can be fabricated. We have also performed the electronic properties which include band gap, DOS, electronic specific heat, charge contour plot and Fermi surface. The indirect (
M
–
Γ
) band gap value of the AgF surface has been found larger than NiF surface. The partial DOS and charge contour plots have shown the mixed type of bonding nature among the elements. The Fermi surface analysis of AgF surface has predicted a complex bonding between Ag-d and F-p hybridization, while in the case of NiF surface and bulk AgNiF
3
, Fermi surfaces are formed by contributions of Ag-d, Ni-d and F-p states. The total magnetic moment value of the ferromagnetic NiF surface has been found higher than that of AgF surface. Moreover, the specific heat value of NiF surface was found higher than the bulk AgNiF
3
and AgF surface. The optical analysis has portrayed beneficial applications of studied surfaces in coating lenses as anti-reflectors and optical fiber.