Sn replacement influence on magnetic, electronic, thermodynamic, thermoelectric and transport properties in shandite compounds of Co3In2−xSnxS2

Ali Saadi, Lhaj el Hachemi Omari () and Abdelkader Boudali
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Ali Saadi: LB-GME, High Normal School, Hassan II University of Casablanca, BP 5366
Lhaj el Hachemi Omari: LPMMAT, Faculty of Sciences – Ain Chock, Hassan II University of Casablanca
Abdelkader Boudali: Laboratory of Physico-chemical Studies, University of Saida

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 9, 1-9

Abstract: Abstract In this paper, we have investigated some physical properties of Co3In2−xSnxS2 (x = 0, 1, and 2) compounds. The doping in Co3In2S2, through chemical substitution of indium by tin as a low-cost neighboring element, affects their structural, electronic, magnetic, thermodynamic, and thermoelectric properties. The density functional theory (DFT) calculations show that indium substitution leads to a transition from weak-ferromagnetic metal (x = 0), to nonmagnetic semiconductor with low band gap energy at x = 1, and to a ferromagnetic half-metal at x = 2. The thermal properties, obtained by using the Gibbs code, were evaluated with temperature at various pressures from 0 to 20 GPa. The results demonstrated that chemical substitution in the studied materials affects their physical properties leading to an interest candidate for thermoelectric uses at ambient or at low temperature. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10253-8

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