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dc.contributor.authorZhang, P.zh_CN
dc.contributor.authorZheng, Y.zh_CN
dc.contributor.authorWu, S. Q.zh_CN
dc.contributor.authorZhu, Z. Z.zh_CN
dc.contributor.authorYang, Y.zh_CN
dc.contributor.author朱梓忠zh_CN
dc.contributor.author杨勇zh_CN
dc.date.accessioned2015-07-22T07:24:04Z
dc.date.available2015-07-22T07:24:04Z
dc.date.issued2014 FEBzh_CN
dc.identifier.citationCOMPUTATIONAL MATERIALS SCIENCE, 2014,83:45-50zh_CN
dc.identifier.otherWOS:000329400700010zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/92074
dc.descriptionNational 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165, 21233004]zh_CN
dc.description.abstractHeyd-Scuseria-Ernzerhof (HSE06) hybrid functional investigations have been performed to study the structural properties, electronic structures and Li intercalation voltages of Li2MSiO4 (M = Mn, Fe and Co) compounds. For comparison, GGA and GGA+U calculations are also carried out. GGA is shown to yield good predictions for the structural properties, but seriously underestimates the band gaps and intercalation voltages for Li2MSiO4. By introducing appropriate U parameters, GGA+U can predict very accurate intercalation voltages and improve the description of the band gaps over GGA. HSE06 can also reach relatively accurate intercalation voltages of Li2MSiO4, though not as accurate as GGA+U, and generally yield larger band gaps than both the GGA and GGA+U methods, by introducing the Hartree-Fock exchange to treat the self-interaction errors. Moreover, HSE06 is shown to predict more accurate lattice parameters than GGA+U for all Li2MSiO4 compounds. In general, hybrid functional may provide good alternatives to GGA+U in predicting the battery-related properties. (C) 2013 Elsevier B. V. All rights reserved.zh_CN
dc.language.isoen_USzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.source.urihttp://dx.doi.org/10.1016/j.commatsci.2013.10.041zh_CN
dc.subjectTOTAL-ENERGY CALCULATIONSzh_CN
dc.subjectWAVE BASIS-SETzh_CN
dc.subjectELECTROCHEMICAL PERFORMANCEzh_CN
dc.subjectLI2FESIO4zh_CN
dc.subject1ST-PRINCIPLESzh_CN
dc.subjectINSULATORSzh_CN
dc.subjectLIFEPO4zh_CN
dc.subjectSPECTRAzh_CN
dc.titleHybrid density functional investigations of Li2MSiO4 (M = Mn, Fe and Co) cathode materialszh_CN
dc.typeArticlezh_CN


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