Pressure effect on electronic properties of Sc0.5In0.5N compound
We have applied the full potential linearized augmented plane wave method (FP‐LAPW) within the density functional theory to investigate the structural and electronic properties of the Sc0.5In0.5N compound in the wurtzite and sodium chloride structures. We have analyzed the relative stability of this...
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Published in | Physica Status Solidi (b) Vol. 246; no. 3; pp. 594 - 598 |
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Main Authors | , , , , |
Format | Journal Article Conference Proceeding |
Language | English |
Published |
Berlin
WILEY-VCH Verlag
01.03.2009
WILEY‐VCH Verlag Wiley-VCH |
Subjects | |
Online Access | Get full text |
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Summary: | We have applied the full potential linearized augmented plane wave method (FP‐LAPW) within the density functional theory to investigate the structural and electronic properties of the Sc0.5In0.5N compound in the wurtzite and sodium chloride structures. We have analyzed the relative stability of this ternary compound in the two studied phases. We found that the wurtzite structure is the most stable phase, with the minimum ∼0.14 eV/(unit cell) lower than in the sodium chloride phase. A phase transition from wurtzite to sodium chloride structure was observed, with transition pressure ∼1.9 GPa. Our results predict a direct semiconductor in wurtzite structure and an indirect semiconductor in sodium chloride phase. We investigate the pressure effect on the electronic properties of this ternary compound in the two phases studied. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Bibliography: | ArticleID:PSSB200880511 ark:/67375/WNG-0FQ4NC3L-F DINAIN-UNAL UNINORTE istex:CFF8474852D45FC741E92831207217F635129258 ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 |
ISSN: | 0370-1972 1521-3951 |
DOI: | 10.1002/pssb.200880511 |