Abstract:Douglas-Koll-Hess (DKH) second-order relativistic scalar approach was used to investigate piezoeletricity in gadolinium ferrite (GdFeO3). To adequately represent the polyatomic environment studied -(24s13p), ( 29s17p12d) and (32s22p16d10f)-basis sets were built for the atoms O ( 3 P), Fe ( 5 D), and Gd ( 9 D), then contracted to [4s2p], [12s6p5d], and [19s12p8d4f], respectively. The qualifying of the contracted basis sets for GdFeO3 crystal studies was conducted in three moments, namely: quality evaluation in… Show more
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