New Highly Polar Semiconductor Ferroelectrics through d[sup8] Cation-O Vacancy Substitution into PbTiO[sub3]: A Theoretical Study.
We use first-principles density functional theory (DFT) calculations to investigate the ground- state structures of PbTiO[sub3] solid solutions containing Ni, Pd, and Pt. Anomalous effective charges are reported, including the first report of negative Born effective charges for nominal +2 cations. W...
| Publicado en: | Journal of the American Chemical Society Vol. 130; no. 51; pp. 17409 - 17413 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
12/24/2008
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=35930685&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 35930685 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 12/24/2008 vid: 130 iid: 51 pid: 997 pub: American Chemical Society artinfo: ui: 35930685 10.1021/ja8052249 ppf: 17409 ppct: 4 formats: tig: atl: New Highly Polar Semiconductor Ferroelectrics through d[sup8] Cation-O Vacancy Substitution into PbTiO[sub3]: A Theoretical Study. aug: au: Bennett, Joseph W. Grinberg, IIya Rappe, Andrew M. affil: Makineni Theoretical Laboratories, Departmnt of Chemistry, Philadelphia, Pennsylvania 19104 su: Ferroelectric crystals Cations Semiconductors Density functionals Polarization (Electricity) sug: subj: Ferroelectric crystals Cations Semiconductors Density functionals Polarization (Electricity) ab: We use first-principles density functional theory (DFT) calculations to investigate the ground- state structures of PbTiO[sub3] solid solutions containing Ni, Pd, and Pt. Anomalous effective charges are reported, including the first report of negative Born effective charges for nominal +2 cations. We predict that these proposed materials will display a decreased band gap when compared to PbTiO[sub3] while maintaining or enhancing polarization. They are promising candidates for use as semiconducting ferroelectric substrates for solar conversion devices. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2008 holdings: @attributes: islocal: N |
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