Structural stability and electronic properties of AgInS2 under pressure

G. M. Dongho Nguimdo (), George S. Manyali, Mahmud Abdusalam and Daniel P. Joubert
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G. M. Dongho Nguimdo: National Institute for Theoretical Physics, Mandelstam Institute for Theoretical Physics, School of Physics, University of the Witwatersrand
George S. Manyali: National Institute for Theoretical Physics, Mandelstam Institute for Theoretical Physics, School of Physics, University of the Witwatersrand
Mahmud Abdusalam: National Institute for Theoretical Physics, Mandelstam Institute for Theoretical Physics, School of Physics, University of the Witwatersrand
Daniel P. Joubert: National Institute for Theoretical Physics, Mandelstam Institute for Theoretical Physics, School of Physics, University of the Witwatersrand

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 4, 1-9

Abstract: 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.

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2016-60585-9

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