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...
| 發表在: | Integrated Ferroelectrics |
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| 主要作者: | |
| 格式: | Conference paper |
| 語言: | English |
| 出版: |
Taylor and Francis Inc.
2014
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| 在線閱讀: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84901506925&doi=10.1080%2f10584587.2014.905105&partnerID=40&md5=df401c229dd33501e3a9869c5ccb674f |
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Taib M.F.M.; Yaakob M.K.; Badrudin F.W.; Rasiman M.S.A.; Kudin T.I.T.; Hassan O.H.; Yahya M.Z.A. |
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| spelling |
Taib M.F.M.; Yaakob M.K.; Badrudin F.W.; Rasiman M.S.A.; Kudin T.I.T.; Hassan O.H.; Yahya M.Z.A. 2-s2.0-84901506925 First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) 2014 Integrated Ferroelectrics 155 1 10.1080/10584587.2014.905105 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84901506925&doi=10.1080%2f10584587.2014.905105&partnerID=40&md5=df401c229dd33501e3a9869c5ccb674f 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. Taylor and Francis Inc. 10584587 English Conference paper |
| author |
2-s2.0-84901506925 |
| spellingShingle |
2-s2.0-84901506925 First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) |
| author_facet |
2-s2.0-84901506925 |
| author_sort |
2-s2.0-84901506925 |
| title |
First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) |
| title_short |
First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) |
| title_full |
First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) |
| title_fullStr |
First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) |
| title_full_unstemmed |
First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) |
| title_sort |
First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge) |
| publishDate |
2014 |
| container_title |
Integrated Ferroelectrics |
| container_volume |
155 |
| container_issue |
1 |
| doi_str_mv |
10.1080/10584587.2014.905105 |
| url |
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84901506925&doi=10.1080%2f10584587.2014.905105&partnerID=40&md5=df401c229dd33501e3a9869c5ccb674f |
| description |
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. |
| publisher |
Taylor and Francis Inc. |
| issn |
10584587 |
| language |
English |
| format |
Conference paper |
| accesstype |
|
| record_format |
scopus |
| collection |
Scopus |
| _version_ |
1828987882771054592 |