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Stability of Ternary Perovskites Sc_3 EN (E=B, Al, Ga, In) from First Principles

A. S. Mikhaylushkin, C. Höglund, J. Birch, Zs. Czigány, L. Hultman, S. I. Simak, B. Alling, F. Tasnádi, and I. A. Abrikosov

Phys. Rev. B 79, 134107 (2009).

Mechanical and thermodynamic stability of the isoelectronic ternary inverse perovskites Sc_3 EN (E=B,Al,Ga,In) has been studied from first principles. We confirm stability of recently synthesized cubic phases Sc_3 AlN and Sc_3 InN, and predict the stability of cubic Sc_3 GaN and a triclinic phase aP20-Sc_3 BN. Substantial phonon softening in Sc_3 AlN and Sc_3 GaN 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.

Phonon spectra of a) Sc3BN, b) Sc3AlN, c) Sc3GaN, and d) Sc3InN. frequencies.

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Last updated: 05/12/09