First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge)
The structural, electronic, and optical properties of the special lone pair ferroelectric materials with tetragonal structures, namely, PbTiO3, SnTiO3, and GeTiO3 (P4mm, 99 space group), were investigated using density functional theory implemented in a pseudo-potential plane wave using the CASTEP c...
| 出版年: | Integrated Ferroelectrics |
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| 第一著者: | |
| フォーマット: | Conference paper |
| 言語: | English |
| 出版事項: |
Taylor and Francis Inc.
2014
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| オンライン･アクセス: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84901506925&doi=10.1080%2f10584587.2014.905105&partnerID=40&md5=df401c229dd33501e3a9869c5ccb674f |
| 要約: | The structural, electronic, and optical properties of the special lone pair ferroelectric materials with tetragonal structures, namely, PbTiO3, SnTiO3, and GeTiO3 (P4mm, 99 space group), were investigated using density functional theory implemented in a pseudo-potential plane wave using the CASTEP computer code. The electronic properties indicated that hybridizations occur among anion O 2p, special lone pair (ns2), and the Ti 3d states. The complex dielectric constant was used to explain the comparison of optical properties of ATiO3 (A = Pb,Sn,Ge) relative to their electron transition from conduction to valence. © 2014 Taylor & Francis Group, LLC. |
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| ISSN: | 10584587 |
| DOI: | 10.1080/10584587.2014.905105 |