Title Hole doping and structural transformation in $CsTl_{1-x}Hg_{x}Cl_{3}$Hole doping and structural transformation in $CsTl_{1-x}Hg_{x}Cl_{3}$ Author Retuerto, Maria Yin, Zhiping Emge, Thomas J. Paria Sena, Robert Hadermann, Joke et al. Faculty/Department Faculty of Sciences. Physics Research group Electron microscopy for materials research (EMAT) Publication type article Publication 2015Easton, Pa, 2015 Subject Physics Chemistry Source (journal) Inorganic chemistry / American Chemical Society. - Easton, Pa Volume/pages 54(2015):3, p. 1066-1075 ISSN 0020-1669 ISI 000348887400048 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract CsTlCl3 and CsTlF3 perovskites have been theoretically predicted to be superconductors when properly hole-doped. Both compounds have been previously prepared as pure compounds: CsTlCl3 in a tetragonal (I4/m) and a cubic (Fm3̅m) perovskite polymorph and CsTlF3 as a cubic perovskite (Fm3̅m). In this work, substitution of Tl in CsTlCl3 with Hg is reported, in an attempt to hole-dope the system and induce superconductivity. The whole series CsTl1xHgxCl3 (x = 0.0, 0.1, 0.2, 0.4, 0.6, and 0.8) was prepared. CsTl0.9Hg0.1Cl3 is tetragonal as the more stable phase of CsTlCl3. However, CsTl0.8Hg0.2Cl3 is already cubic with the space group Fm3̅m and with two different positions for Tl+ and Tl3+. For x = 0.4 and 0.5, solid solutions could not be formed. For x ≥ 0.6, the samples are primitive cubic perovskites with one crystallographic position for Tl+, Tl3+, and Hg2+. All of the samples formed are insulating, and there is no signature of superconductivity. X-ray absorption spectroscopy indicates that all of the samples have a mixed-valence state of Tl+ and Tl3+. Raman spectroscopy shows the presence of the active TlClTl stretching mode over the whole series and the intensity of the TlClHg mode increases with increasing Hg content. First-principle calculations confirmed that the phases are insulators in their ground state and that Hg is not a good dopant in the search for superconductivity in this system. E-info https://repository.uantwerpen.be/docman/iruaauth/5c5804/4e12e196967.pdf Full text (open access) https://repository.uantwerpen.be/docman/irua/80ffd7/9793.pdf E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000348887400048&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000348887400048&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000348887400048&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle