Electron correlation and spin-orbit coupling effects in scandium intermetallic compounds ScTM (TM = Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au)

Abstract

Spin-polarized density functional calculations are performed to study the correlation and spin-orbit coupling (SOC) effects in scandium intermetallic compounds viz. ScTM (TM[Formula: see text]=[Formula: see text]Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au) using FP-LAPW[Formula: see text]+[Formula: see text]lo method. The LDA, LDA[Formula: see text]+[Formula: see text]U and LDA[Formula: see text]+[Formula: see text]U[Formula: see text]+[Formula: see text]SOC exchange-correlation functionals are used to calculate the structural parameters and we found that the LDA[Formula: see text]+[Formula: see text]U results are consistent with the experiments. The electronic properties reveal that these compounds are metallic in nature. Correlations effects are determined using the U/W ratio and we found that ScCo, ScIr, ScPd, ScPt, ScCu and ScAg are highly correlated compounds, whereas ScRh, ScNi and ScAu are intermediately correlated compounds. Furthermore, stable magnetic phase for each compound is optimized, which reveals that ScCo, ScRh, ScPd, ScPt and ScCu are stable in ferromagnetic phase, ScIr, ScNi and ScAu are anti-ferromagnetic, whereas ScAg is a nonmagnetic material.