NDLI: Structural stability and electronic properties of AgInS2 under pressure

Content Provider	Springer Nature Link
Author	Dongho Nguimdo, G. M. Manyali, George S. Abdusalam, Mahmud Joubert, Daniel P.
Copyright Year	2016
Abstract	We employ state-of-the-art ab initio density functional theory techniques to investigate the structural, dynamical, mechanical stability and electronic properties of the ternary AgInS2 compounds under pressure. Using cohesive energy and enthalpy, we found that from the six potential phases explored, the chalcopyrite and the orthorhombic structures were very competitive as zero pressure phases. A pressure-induced phase transition occurs around 1.78 GPa from the low pressure chalcopyrite phase to a rhombohedral RH-AgInS2 phase. The pressure phase transition around 1.78 GPa is accompanied by notable changes in the volume and bulk modulus. The calculations of the phonon dispersions and elastic constants at different pressures showed that the chalcopyrite and the orthorhombic structures remained stable at all the selected pressure (0, 1.78 and 2.5 GPa), where detailed calculations were performed, while the rhombohedral structure is only stable from the transition pressure 1.78 GPa. Pressure effect on the bandgap is minimal due to the small range of pressure considered in this study. The meta-GGA MBJ functional predicts bandgaps which are in good agreement with available experimental values.
Starting Page	1
Ending Page	9
Page Count	9
File Format	PDF
ISSN	14346028
Journal	The European Physical Journal B
Volume Number	89
Issue Number	4
e-ISSN	14346036
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-04-06
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computational Methods Condensed Matter Physics Physics Statistical Physics, Dynamical Systems and Complexity Fluid- and Aerodynamics Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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