Probing into the global structural prediction, physical and electronic properties of A-X (A = Ca, Sr, Ba; X = La, Nd, Sm) binary intermetallic alloys

We predict the crystal structures of A-X (A = Ca, Sr, Ba; X = La, Nd, Sm) binary alloys at ambient conditions using the particle swarm optimization algorithm jointly with density functional theory. The stability of the predicted structures has checked from the density functional calculations. The st...

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