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- Mikhaylushkin, Arkady, et al.
(författare)
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Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles
- 2009
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Ingår i: PHYSICAL REVIEW B. - 1098-0121. ; 79:13, s. 134107-
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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