{"title":"高温氟化氧超导体Sr2CuO2F2中溶质-空穴相互作用的第一线原理计算","authors":"W.C. Mackrodt, H.J. Gotsis, N.L. Allan","doi":"10.1002/bbpc.199700033","DOIUrl":null,"url":null,"abstract":"<p>First principles periodic Hartree-Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La<sub>2</sub>CuO<sub>4</sub>) phases of Sr<sub>2</sub>CuO<sub>2</sub>F<sub>2</sub>, Sr<sub>2</sub>CuO<sub>2</sub>F<sub>2.5</sub> and NaSrCuO<sub>2</sub>F<sub>2</sub>. Sr<sub>2</sub>CuO<sub>2</sub>F<sub>2</sub> is predicted to be a highly ionic antiferromagnetic charge transfer insulator with Cu in a d<sup>9</sup> ((d<i><sub>x</sub><sup>2</sup><sub>–y</sub></i><sup>2</sup>)<sup>1</sup>) configuration. Holes are predicted to be highly localised spin polarons which destroy the AF ordering at concentrations of 0.5 per formula unit.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 9","pages":"1242-1244"},"PeriodicalIF":0.0000,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700033","citationCount":"3","resultStr":"{\"title\":\"First Principles Calculations of Solute-Hole Interactions in the High Tc Oxyfluoride Superconductor Sr2CuO2F2\",\"authors\":\"W.C. Mackrodt, H.J. Gotsis, N.L. Allan\",\"doi\":\"10.1002/bbpc.199700033\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>First principles periodic Hartree-Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La<sub>2</sub>CuO<sub>4</sub>) phases of Sr<sub>2</sub>CuO<sub>2</sub>F<sub>2</sub>, Sr<sub>2</sub>CuO<sub>2</sub>F<sub>2.5</sub> and NaSrCuO<sub>2</sub>F<sub>2</sub>. Sr<sub>2</sub>CuO<sub>2</sub>F<sub>2</sub> is predicted to be a highly ionic antiferromagnetic charge transfer insulator with Cu in a d<sup>9</sup> ((d<i><sub>x</sub><sup>2</sup><sub>–y</sub></i><sup>2</sup>)<sup>1</sup>) configuration. Holes are predicted to be highly localised spin polarons which destroy the AF ordering at concentrations of 0.5 per formula unit.</p>\",\"PeriodicalId\":100156,\"journal\":{\"name\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"volume\":\"101 9\",\"pages\":\"1242-1244\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-03-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1002/bbpc.199700033\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700033\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Berichte der Bunsengesellschaft für physikalische Chemie","FirstCategoryId":"1085","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700033","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
First Principles Calculations of Solute-Hole Interactions in the High Tc Oxyfluoride Superconductor Sr2CuO2F2
First principles periodic Hartree-Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La2CuO4) phases of Sr2CuO2F2, Sr2CuO2F2.5 and NaSrCuO2F2. Sr2CuO2F2 is predicted to be a highly ionic antiferromagnetic charge transfer insulator with Cu in a d9 ((dx2–y2)1) configuration. Holes are predicted to be highly localised spin polarons which destroy the AF ordering at concentrations of 0.5 per formula unit.
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