Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles
2009 (English)In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 79, no 13, 134107- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2009. Vol. 79, no 13, 134107- p.
ab initio calculations, aluminium compounds, boron compounds, gallium compounds, indium compounds, mechanical stability, scandium compounds, soft modes, stacking faults, thermal stability, thin films
National CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-18545DOI: 10.1103/PhysRevB.79.134107OAI: oai:DiVA.org:liu-18545DiVA: diva2:220396
Arkady Mikhaylushkin, Carina Höglund, Jens Birch, Zs Czigany, Lars Hultman, Sergey Simak, Björn Alling, Ferenc Tasnadi and Igor Abrikosov , Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles, 2009, PHYSICAL REVIEW B, (79), 13, 134107.
Copyright: American Physical Society