Abstract
In this comprehensive investigation, the physical (electronic, structural and magnetic) and mechanical characteristics of AFeAs (A = Li, Na, K) are examined by using first principle approximations. Employing optimized cell parameters, bulk modulus, phase stability and correlation of them with magnetic order is also reported. The equation of state described the existence of an antiferromagnetic ground state. The effects of structural alterations on electronic characteristics for all nonmagnetic and magnetic systems are also covered here. The mechanical stability and metallic nature of all AFeAs is revealed from the mechanical features and the electronic band diagram. The orbital partial density of state having mixed orbital containing degenerate 3dzx and 3dzy orbitals of the Fe-3d state are also discovered. Additionally, as many features of the stable KFeAs system were not previously quantified so, a comparative picture of KFeAs with the other two representatives (NaFeAs and LiFeAs) of A-111 groups is also provided.
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