Origin and effect of In–Sn ordering in InSnCo3S2: a neutron diffraction and DFT study

作者: Jan Rothballer , Frederik Bachhuber , Stefan M. Rommel , Tilo Söhnel , Richard Weihrich

DOI: 10.1039/C4RA03800B

关键词: Solid solutionHalf-metalCondensed matter physicsChemistryElectron countingThermoelectric effectFerromagnetismElectron localization functionCrystal structureNeutron diffraction

摘要: The solid solution In2−xSnxCo3S2 is attractive due to a variety of interesting properties depending on the In/Sn content, i.e. half metal ferromagnetic Sn2Co3S2, low dimensional In2Co3S2, and semiconducting thermoelectric InSnCo3S2. For latter, crystal structure effects insulator transition are not only related electron counting but also ordering In Sn within between Co Kagome nets. These observations have been adequately understood date. degree now evaluated from neutron diffraction data distinguish Sn. origin electronic structures studied by DFT calculations superstructure model. Relations local bonding (electron localization function ELF Bader's AIM theory), site preference, distortions, opening gap explored. Results generalised predictions isoelectronic compounds.

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