Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles

• Mechanical and thermodynamic stability of the isoelectronic ternary inverse perovskites Sc3EN (E=B,Al,Ga,In) has been studied from first principles. We confirm stability of recently synthesized cubic phases Sc3AlN and Sc3InN, and predict the stability of cubic Sc3GaN and a triclinic phase aP20-Sc3BN. Substantial phonon softening in Sc3AlN and Sc3GaN is observed indicating a possibility that structural defects could form readily. In accord, our experiments show that magnetron sputter deposited films contain regions with high density of nonperiodic stacking faults along the < 111 > growth direction. We suggest that defect-free crystals may exhibit anomalies in the carrier properties, promising for electronic applications.

Nyckelord

ab initio calculations

aluminium compounds

boron compounds

gallium compounds

indium compounds

mechanical stability

scandium compounds

soft modes

stacking faults

thermal stability

thin films

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