“…Upon heating the β phase undergoes a structural transition to the γ phase, which is a face centered orthorombic structure, followed by δ, δ ′ , and ǫ phases. 3 The δ phase has been the subjected of most theoretical studies, and was regarded as its most exotic properties, such as the "missing magnetism", 4,5 large specific heat, 6,7 and negative thermal expansion which is also observed in δ ′ phase. 3 Density functional theory (DFT), and its extensions to magnetic systems such as spin density functional theory target ground state properties.…”