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Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Hungarian Acadamy of Science.
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2009 (English)In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 79, no 13, 134107- p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
ab initio calculations, aluminium compounds, boron compounds, gallium compounds, indium compounds, mechanical stability, scandium compounds, soft modes, stacking faults, thermal stability, thin films
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-18545DOI: 10.1103/PhysRevB.79.134107OAI: oai:DiVA.org:liu-18545DiVA: diva2:220396
Note
Original Publication: 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. http://dx.doi.org/10.1103/PhysRevB.79.134107 Copyright: American Physical Society http://www.aps.org/ Available from: 2009-06-01 Created: 2009-06-01 Last updated: 2016-08-31

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Mikhaylushkin, ArkadyHöglund, CarinaBirch, JensHultman, LarsSimak, SergeyAlling, BjörnTasnadi, FerencAbrikosov, Igor

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Mikhaylushkin, ArkadyHöglund, CarinaBirch, JensHultman, LarsSimak, SergeyAlling, BjörnTasnadi, FerencAbrikosov, Igor
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Theoretical Physics The Institute of TechnologyThin Film Physics
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