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

作者：Mikhaylushkin A S^*; Hoglund C; Birch J; Czigany Zs; Hultman L; Simak S I; Alling B; Tasnadi F; Abrikosov I A

来源：Physical Review B, 2009, 79(13): 134107.

DOI：10.1103/PhysRevB.79.134107

• ab initio calculations
• aluminium compounds
• boron compounds
• gallium compounds
• indium compounds
• mechanical stability
• scandium compounds
• soft modes
• stacking faults
• thermal stability
• thin films

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.

• 出版日期2009-4