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Article: Coexistence of polar displacements and conduction in doped ferroelectrics: An ab initio comparative study
Title | Coexistence of polar displacements and conduction in doped ferroelectrics: An ab initio comparative study |
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Authors | |
Keywords | Barium titanate Calculations Electrons Metals Niobium compounds |
Issue Date | 2019 |
Publisher | American Physical Society. The Journal's web site is located at https://journals.aps.org/prmaterials/ |
Citation | Physical Review Materials, 2019, v. 3, p. article no. 054405 How to Cite? |
Abstract | Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to investigate n-doped LiNbO 3 -type oxides (LiNbO3 as the prototype) and compare to widely studied perovskite oxides (BaTiO 3 as the prototype). In the rigid-band approximation, substantial polar displacements in n-doped LiNbO 3 persist even at 0.3 e/f.u. (≃1021cm- 3 ), while polar displacements in n-doped BaTiO3 quickly get suppressed and completely vanish at 0.1 e/f.u. Furthermore, in n-doped LiNbO3, Li-O displacements decay more slowly than Nb-O displacements, while in n-doped BaTiO 3 , Ba-O and Ti-O displacements decay approximately at the same rate. Supercell calculations that use oxygen vacancies as electron donors support the main results from the rigid-band approximation and provide more detailed charge distributions. Substantial cation displacements are observed throughout LiNbO 3 -δ(δ=4.2%), while cation displacements in BaTiO 3 -δ(δ=4.2%) are almost completely suppressed. We find that conduction electrons in LiNbO3-δ are not as uniformly distributed as in BaTiO 3 -δ, implying that the rigid-band approximation should be used with caution in simulating electron-doped LiNbO 3 -type oxides. Our work shows that polar distortions and conduction can coexist in a wide range of electron concentration in n-doped LiNbO 3 , which is a practical approach to generating an approximate polar metallic phase. Combining doped ferroelectrics and doped semiconductors may create new functions for devices. © 2019 American Physical Society. |
Persistent Identifier | http://hdl.handle.net/10722/272248 |
ISSN | 2023 Impact Factor: 3.1 2023 SCImago Journal Rankings: 0.932 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | XIA, C | - |
dc.contributor.author | Chen, Y | - |
dc.contributor.author | Chen, H | - |
dc.date.accessioned | 2019-07-20T10:38:34Z | - |
dc.date.available | 2019-07-20T10:38:34Z | - |
dc.date.issued | 2019 | - |
dc.identifier.citation | Physical Review Materials, 2019, v. 3, p. article no. 054405 | - |
dc.identifier.issn | 2475-9953 | - |
dc.identifier.uri | http://hdl.handle.net/10722/272248 | - |
dc.description.abstract | Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to investigate n-doped LiNbO 3 -type oxides (LiNbO3 as the prototype) and compare to widely studied perovskite oxides (BaTiO 3 as the prototype). In the rigid-band approximation, substantial polar displacements in n-doped LiNbO 3 persist even at 0.3 e/f.u. (≃1021cm- 3 ), while polar displacements in n-doped BaTiO3 quickly get suppressed and completely vanish at 0.1 e/f.u. Furthermore, in n-doped LiNbO3, Li-O displacements decay more slowly than Nb-O displacements, while in n-doped BaTiO 3 , Ba-O and Ti-O displacements decay approximately at the same rate. Supercell calculations that use oxygen vacancies as electron donors support the main results from the rigid-band approximation and provide more detailed charge distributions. Substantial cation displacements are observed throughout LiNbO 3 -δ(δ=4.2%), while cation displacements in BaTiO 3 -δ(δ=4.2%) are almost completely suppressed. We find that conduction electrons in LiNbO3-δ are not as uniformly distributed as in BaTiO 3 -δ, implying that the rigid-band approximation should be used with caution in simulating electron-doped LiNbO 3 -type oxides. Our work shows that polar distortions and conduction can coexist in a wide range of electron concentration in n-doped LiNbO 3 , which is a practical approach to generating an approximate polar metallic phase. Combining doped ferroelectrics and doped semiconductors may create new functions for devices. © 2019 American Physical Society. | - |
dc.language | eng | - |
dc.publisher | American Physical Society. The Journal's web site is located at https://journals.aps.org/prmaterials/ | - |
dc.relation.ispartof | Physical Review Materials | - |
dc.rights | Physical Review Materials. Copyright © American Physical Society. | - |
dc.rights | Copyright [2019] by The American Physical Society. This article is available online at [http://dx.doi.org/10.1103/PhysRevMaterials.3.054405]. | - |
dc.subject | Barium titanate | - |
dc.subject | Calculations | - |
dc.subject | Electrons | - |
dc.subject | Metals | - |
dc.subject | Niobium compounds | - |
dc.title | Coexistence of polar displacements and conduction in doped ferroelectrics: An ab initio comparative study | - |
dc.type | Article | - |
dc.identifier.email | Chen, Y: yuechen@hku.hk | - |
dc.identifier.authority | Chen, Y=rp01925 | - |
dc.description.nature | published_or_final_version | - |
dc.identifier.doi | 10.1103/PhysRevMaterials.3.054405 | - |
dc.identifier.scopus | eid_2-s2.0-85065995244 | - |
dc.identifier.hkuros | 298978 | - |
dc.identifier.volume | 3 | - |
dc.identifier.spage | article no. 054405 | - |
dc.identifier.epage | article no. 054405 | - |
dc.identifier.isi | WOS:000468237200002 | - |
dc.publisher.place | United States | - |
dc.identifier.issnl | 2475-9953 | - |