掺杂NaTaO3的电子结构及其相关性质的第一性原理的研究.pdf

Y2331702IIIIIIIIIIIIIIIIlllllllll ABSTRACT……………………………………………………………………………………………IIIGradient2．12．22．32．3．12．3．22．3．32．4i71．11．21．31．3．21．3．2．11．4 4．14．24．34．42．52．62．72．83．13．23．33．4l11 ABSTRACT……………………………………………………………………………………………IIINaTa03MechanismMechanismMechanismmainmodel………………………………………………………211Hartree—FockPreface……．…．．．…．……．……．．…．．……．．…．…．．…．…．………．…．…．…．…．…．…．…1FunctionalKohn—ShamTheTheGeneralizedGradientThomas．FermiListresearchresearchResearchresults…………………………………………．1References………………………………………………………………………………………．1CorrelationLocalTABLEresearchResearchCONTENTSStructureOFofofofwaterofoftraditio