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- Mikhaylushkin, ArkadyLinköpings universitet,Teoretisk Fysik,Tekniska högskolan (author)
Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles
- Article/chapterEnglish2009
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- 2009
- electronicrdacarrier
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- LIBRIS-ID:oai:DiVA.org:liu-18545
- https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-18545URI
- https://doi.org/10.1103/PhysRevB.79.134107DOI
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- Language:English
- Summary in:English
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- 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/
- 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.
Subject headings and genre
- ab initio calculations
- aluminium compounds
- boron compounds
- gallium compounds
- indium compounds
- mechanical stability
- scandium compounds
- soft modes
- stacking faults
- thermal stability
- thin films
- NATURAL SCIENCES
- NATURVETENSKAP
Added entries (persons, corporate bodies, meetings, titles ...)
- Höglund, CarinaLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)carho79 (author)
- Birch, JensLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)jenbi91 (author)
- Czigany, ZsHungarian Acadamy of Science (author)
- Hultman, LarsLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)larhu75 (author)
- Simak, SergeyLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)sersi78 (author)
- Alling, BjörnLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)bjoal69 (author)
- Tasnadi, FerencLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)ferta55 (author)
- Abrikosov, IgorLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)igoab43 (author)
- Linköpings universitetTeoretisk Fysik (creator_code:org_t)
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- In:PHYSICAL REVIEW B79:13, s. 134107-1098-0121
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