-
Wepresentatheoreticalcalculationontheatomicandelectronicstructureofα SiCanditsnon polar(1 0 1 0 )surfaceusingthefull potential linear augmented plane wave (FPLAPW)approach.Thecalculatedlatticeconstantsandbulkmodulusofα SiCcrystalareinexcellentagreementwithexperimentaldata .Theatomicandelectronicstructureofα SiC (1 0 1 0 )surfacehavebeencalculatedbyemployingslabandsupercellmodels.Itisfoundthatthesurfaceischaracterizedbyatop layerbond length contractingrotationrelaxationinwhichbothSiandCatomshavethetendencytomovedowntowardthebulktoformplanarconfigu rationwiththeirneighboursandSimovesfurthertowardthebulkthanCdoes.Furthermore ,surfacerelaxationinducesthetransformationfromsemi metallictosemiconductingcharacterization
-
Keywords:
- SiC ,FPLAPWmethod ,electronicstructure /
- /
计量
- 文章访问数: 6587
- PDF下载量: 1275
- 被引次数: 0