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RESEARCH PRODUCT

Pressure-induced band anticrossing in two adamantine ordered-vacancy compounds: CdGa2S4 and HgGa2S4

Ion TiginyanuS. Gallego-parraOscar GomisAkun LiangL.t. ShiL.t. ShiDaniel ErrandoneaFrancisco Javier ManjónVeaceslav Ursaki

subject

Materials scienceCondensed matter physicsBand gapChalcopyriteMechanical EngineeringMetals and AlloysPressure dependenceIonNonlinear systemMechanics of MaterialsVacancy defectvisual_artMaterials Chemistryvisual_art.visual_art_mediumDirect and indirect band gapsElectronic band structure

description

Abstract This paper reports a joint experimental and theoretical study of the electronic band structure of two ordered-vacancy compounds with defect-chalcopyrite structure: CdGa2S4 and HgGa2S4. High-pressure optical-absorption experiments (up to around 17 GPa) combined with first-principles electronic band-structure calculations provide compelling evidence of strong nonlinear pressure dependence of the bandgap in both compounds. The nonlinear pressure dependence is well accounted for by the band anticrossing model that was previously established mostly for selenides with defect chalcopyrite structure. Therefore, our results on two sulfides with defect chalcopyrite structure under compression provide definitive evidence that the nonlinear pressure dependence of the direct bandgap is a common feature of adamantine ordered-vacancy compounds and does not depend on the type of anion.

yearjournalcountryeditionlanguage
2021-12-01Journal of Alloys and Compounds
10.1016/j.jallcom.2021.161226http://dx.doi.org/10.1016/j.jallcom.2021.161226