含Sn金属化合物的第一性原理研究中期报告.docx

该【含Sn金属化合物的第一性原理研究中期报告 】是由【niuww】上传分享，文档一共【2】页，该文档可以免费在线阅读，需要了解更多关于【含Sn金属化合物的第一性原理研究中期报告 】的内容，可以使用淘豆网的站内搜索功能，选择自己适合的文档，以下文字是截取该文章内的部分文字，如需要获得完整电子版，请下载此文档到您的设备，方便您编辑和打印。含Sn金属化合物的第一性原理研究中期报告【Abstract】Thisresearchreportsummarizestheprogressofourfirst-principlesstudyontin-,wefocusedonthestructural,electronic,(DFT)calculationstoinvestigatetheelectronicstructureofSn-pounds,includingSnS,SnSe,SnTe,SnO,,,westudiedthedopingofSn-poundswithotherelements,suchasFe,Co,--containingmaterialswithdesirableproperties.【Introduction】Tin(Sn)monlyusedelementinavarietyofindustrialapplications,includingtinplate,solders,,,gassensors,-containingmaterials,first-,weaimedtoinvestigatethestructural,electronic,icpropertiesofvariousSn-containingmaterialsusingdensityfunctionaltheory(DFT).【Methods】WeperformedDFTcalculationsusingtheViennaAb-initioSimulationPackage(VASP).Theexchange-correlationfunctionalwastreatedusingthegeneralizedgradientapproximation(GGA-PBE).Aplane-wavebasissetwasusedtoexpandtheelectronicwavefunctions,andacut--,wherenecessary,orrelationeffects.【Results】Ourfirst-icpropertiesofSn-,SnSe,SnTe,SnO,,,-,-poundswithotherelements,suchasFe,Co,-,Fe-icmomentofabout2μB,-dopedSnO2showsahalf-metallicbehavior,withahighspin-polarizationvalueofabout99%.-pounds.【Conclusions】Inthisstudy,wehaveinvestigatedthestructural,electronic,icpropertiesofSn-poundsusingfirst---containingmaterialswithdesirableproperties.