Elucidating the influence of high pressure on magnetic attributes of NdFeO3

First‐principles studies on physical properties for new half‐metallic perovskites AFeO3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

“…The bulk modulus was found to be amplified in the subsequent directive: B(CaFeO 3 ) > B(SrFeO 3 ) > B(BaFeO 3 ). So compressibility of AFeO 3 (A = Ca, Sr, Ba) follows the same trend and is in good agreement with other calculated results previously [42][43][44][45][46].This decrease in bulk modulus can be attributed to the increase in volume [47].…”

“…The half-metallic nature in AFeO 3 (X = Ca, Sr, Ba) compounds conceived them as favorable for spintronic applications. A similar trend has been observed for already for PrXO 3 (X = V, Cr, Mn, Fe) [46], NdFeO 3 [45,52], SrXF 3 (Li, Na, K, Rb) [53], and TITF 3 [54].…”

“…Our computed results of lattice constants are in reasonable settlement with previous work however some underestimation has been observed as compared to experimental lattice constant [42][43][44][45][46]. In order to optimize the performance, the Generalized Gradient Approximation (GGA) is engaged along with the PBE exchange-correlation potential term, which effectively considers the influence of both exchange and correlation effects.…”

“…5.08 [45] À1785.148112 [44] Here, E A atom , E Fe atom , and 3E O atom are the pure atomic component total energies though E AFeO3 tot is the total energy of the compound at equilibrium while structural stability of CaFeO 3 , SrFeO 3 , and BaFeO 3 can be found by cohesive energy is used to find out. The obtained cohesive energies of AFeO 3 are presented in Table 1.…”

“…theoretical/exp. 1.79[42], 1.63[43],/1.47[45] Note: All energy values given here are in eV.F I G U R E 3 Calculated spin-polarized band structures at its equilibrium lattice constant: (A) CaFeO 3 , (B) SrFeO 3 , and (C) BaFeO 3 .…”