本論文中，我們藉由第一原理廣義梯度近似(GGA)來研究銣鎢氧化物Rb0.25WOy (y=2.917, 3.0, 3.083)電子結構、能帶結構與費米面。結果發現W 5dyz/zx扮演電荷傳輸性質的重要角色，而氧含量的改變，的確造成銣鎢氧化物載子性質的變化；此外，由電子能帶及費米面結構分析，發現有電洞口袋(hole pocket)或電子口袋(electron pocket)出現，可能造成侷限電洞或侷限電子的現象。 In this thesis,we investigated the electronic structures , bandstructures and Fermi surfaces of hexagonal tungsten bronzes Rb0.25WOy (RWO), by means of density functional method within a generalized gradient approximation to the exchange-correlection functional. W5dyz/zx was found to play an important role in charge transport properties. Our result also show a oxygen content induced significant change of carriers in RWO. Moreover, our calculated bandstructures and Fermi surfaces indicate the existence of electron (hole) pockets which may result in confined electron hole phenomenon.
