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Electronic Structures of the Barium Strontium Titanate (Ba1-xSrxTiO3) Alloys

We use the spin polarized pseudofunction(PSF) method with the local-spin-density approximation (LSDA) to calculate the electronic structures and the total and partial charge densities (TDOS, PDOS) of bulk Ba1-xSrxTiO3 (BSTO) with x = 0, 0.25, 0.5, 0.75, and 1. We find that the calculated direct energy gap Eg bows up as a function of the Sr concentration, which is related to the bowling downward of the Ti-O bond length inferred from the experimental lattice constants. The calculated partial densities of unoccupied O-p derived states (PDOS) agree well with the features observed in the O K-edge XANES spectra of BaTiO3 and SrTiO3. The calculated total densities of valence-band states (TDOS) and the valence-band widths for BaTiO3 and SrTiO3 agree well with the UPS spectra.

Identiferoai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0706101-093516
Date06 July 2001
CreatorsTang, Yu-Hui
ContributorsMin-Hsiung Tsai, Shiow-Fon Tsay, Chin-Fu Liu
PublisherNSYSU
Source SetsNSYSU Electronic Thesis and Dissertation Archive
LanguageEnglish
Detected LanguageEnglish
Typetext
Formatapplication/pdf
Sourcehttp://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0706101-093516
Rightsoff_campus_withheld, Copyright information available at source archive

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