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...
| Published in: | Integrated Ferroelectrics |
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| Main Author: | |
| Format: | Conference paper |
| Language: | English |
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Taylor and Francis Inc.
2014
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84901506925&doi=10.1080%2f10584587.2014.905105&partnerID=40&md5=df401c229dd33501e3a9869c5ccb674f |
| Summary: | 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 |