Effect of substitution of 3d, 4d and 5d elements on structural, electronic, magnetic properties and XMCD spectra of Co-based full Heusler alloys: A DFT study

In the present work, we have probed role of substitution 3d, 4d and 5d elements (i.e., with electronic configuration (EC): nd y , where n = 3–5; number electrons in d level) at B site on structural, magnetic properties a set full Heusler alloys (FHAs) namely, Co 2 BAl, using density functional theory (DFT) based structure (ES) calculations. We optimized all 30 combinations studied here Fm[Formula: see text]m (A BC type, conventional FHA structure) F[Formula: text]3m (ABAC inverse space groups VASP code. Thereafter, ES calculations been carried out DFT FPLAPW method as implemented WIEN2k code an exchange-correlation term (PBE + mBJ SOC), which is beyond GGA includes spin-orbit-coupling (SOC). Furthermore, XMCD performed single particle approximation Fermi’s Golden rule FHAs atoms having EC 1−6,10 (n 3–5) lowest energy exception 6 . Calculated moments (MM) these 1−5 are found to be agreement Slater-Pauling (SP) rule, integer or close value along 3d However, 7−9 (along ) group their values MM not SP rule. spectra corresponding various atomic sites help understanding impact local environment. Hence, same understand low 3−5 negative Ti Zr site.