Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate
Ab initio method was used to explore the phonon, dielectric, and piezoelectric responses mechanism of the R3c phase BiAlO3 with rhombohedral structure by the generalized gradient approximation (GGA) of density function theory (DFT) and density functional perturbation theory (DFPT) using the plane wa...
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| Veröffentlicht in: | International journal of applied ceramic technology 2017-09, Vol.14 (5), p.976-981 |
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| container_end_page | 981 |
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| container_issue | 5 |
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| container_title | International journal of applied ceramic technology |
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| creator | Song, Yu‐Min Dai, Jian‐Qing Xu, Jie‐Wang Cheng, He‐Ming Li, Ru‐Yan |
| description | Ab initio method was used to explore the phonon, dielectric, and piezoelectric responses mechanism of the R3c phase BiAlO3 with rhombohedral structure by the generalized gradient approximation (GGA) of density function theory (DFT) and density functional perturbation theory (DFPT) using the plane wave (PAW) method of VASP code. The lattice parameters calculated from the stability of the structure are consistent with the existing experimental data. The micromechanism of dielectric and piezoelectric response was explored. Through the analysis and research, it can be seen that the large values of dielectric element ε11 and piezoelectric element e26 are basically due to low‐frequency infrared (IR) active phonons (ωλ = 1.561 and 1.962 THz) with E irreducible representation. |
| doi_str_mv | 10.1111/ijac.12741 |
| format | Article |
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The lattice parameters calculated from the stability of the structure are consistent with the existing experimental data. The micromechanism of dielectric and piezoelectric response was explored. Through the analysis and research, it can be seen that the large values of dielectric element ε11 and piezoelectric element e26 are basically due to low‐frequency infrared (IR) active phonons (ωλ = 1.561 and 1.962 THz) with E irreducible representation.</description><identifier>ISSN: 1546-542X</identifier><identifier>EISSN: 1744-7402</identifier><identifier>DOI: 10.1111/ijac.12741</identifier><language>eng</language><publisher>Malden: Wiley Subscription Services, Inc</publisher><subject>Bismuth ; Density functional theory ; dielectric materials/properties ; Dielectrics ; Lattice parameters ; Mathematical analysis ; microstructure ; Perturbation methods ; Perturbation theory ; Phonons ; piezoelectric materials/properties ; Piezoelectricity ; Structural stability</subject><ispartof>International journal of applied ceramic technology, 2017-09, Vol.14 (5), p.976-981</ispartof><rights>2017 The American Ceramic Society</rights><rights>Copyright © 2017 American Ceramic Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3011-368c4004b43c57f26cda793d6cebf377ee78fe3aa43af2b1ed1e5a1e75672e7c3</citedby><cites>FETCH-LOGICAL-c3011-368c4004b43c57f26cda793d6cebf377ee78fe3aa43af2b1ed1e5a1e75672e7c3</cites><orcidid>0000-0003-4352-0789</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1111%2Fijac.12741$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1111%2Fijac.12741$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids></links><search><creatorcontrib>Song, Yu‐Min</creatorcontrib><creatorcontrib>Dai, Jian‐Qing</creatorcontrib><creatorcontrib>Xu, Jie‐Wang</creatorcontrib><creatorcontrib>Cheng, He‐Ming</creatorcontrib><creatorcontrib>Li, Ru‐Yan</creatorcontrib><title>Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate</title><title>International journal of applied ceramic technology</title><description>Ab initio method was used to explore the phonon, dielectric, and piezoelectric responses mechanism of the R3c phase BiAlO3 with rhombohedral structure by the generalized gradient approximation (GGA) of density function theory (DFT) and density functional perturbation theory (DFPT) using the plane wave (PAW) method of VASP code. The lattice parameters calculated from the stability of the structure are consistent with the existing experimental data. The micromechanism of dielectric and piezoelectric response was explored. Through the analysis and research, it can be seen that the large values of dielectric element ε11 and piezoelectric element e26 are basically due to low‐frequency infrared (IR) active phonons (ωλ = 1.561 and 1.962 THz) with E irreducible representation.</description><subject>Bismuth</subject><subject>Density functional theory</subject><subject>dielectric materials/properties</subject><subject>Dielectrics</subject><subject>Lattice parameters</subject><subject>Mathematical analysis</subject><subject>microstructure</subject><subject>Perturbation methods</subject><subject>Perturbation theory</subject><subject>Phonons</subject><subject>piezoelectric materials/properties</subject><subject>Piezoelectricity</subject><subject>Structural stability</subject><issn>1546-542X</issn><issn>1744-7402</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp9kE1OwzAQhS0EEqWw4QSW2KGm2LETt8uq4qeoEhuQ2FmOM1HdpnawE1BZcQTOyElwCWyZzfzoe2-kh9A5JWMa68qslR7TVHB6gAZUcJ4ITtLDOGc8TzKePh-jkxDWhDDOWD5Am1mBjTWtcTi0XWkgYGdxs3LW2RGOew269UaPsLIlbgy8u78T9hAaZ0OUmCgB717DxrTw9fFZmw3gwoRt166wqrutsaqFU3RUqTrA2W8foqeb68f5XbJ8uF3MZ8tEM0JpwvKJ5oTwgjOdiSrNdanElJW5hqJiQgCISQVMKc5UlRYUSgqZoiCyXKQgNBuii9638e6lg9DKteu8jS8lnTI-ZTkhk0hd9pT2LgQPlWy82Sq_k5TIfZhyH6b8CTPCtIffTA27f0i5uJ_Ne803hj96Cg</recordid><startdate>201709</startdate><enddate>201709</enddate><creator>Song, Yu‐Min</creator><creator>Dai, Jian‐Qing</creator><creator>Xu, Jie‐Wang</creator><creator>Cheng, He‐Ming</creator><creator>Li, Ru‐Yan</creator><general>Wiley Subscription Services, Inc</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><orcidid>https://orcid.org/0000-0003-4352-0789</orcidid></search><sort><creationdate>201709</creationdate><title>Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate</title><author>Song, Yu‐Min ; Dai, Jian‐Qing ; Xu, Jie‐Wang ; Cheng, He‐Ming ; Li, Ru‐Yan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3011-368c4004b43c57f26cda793d6cebf377ee78fe3aa43af2b1ed1e5a1e75672e7c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Bismuth</topic><topic>Density functional theory</topic><topic>dielectric materials/properties</topic><topic>Dielectrics</topic><topic>Lattice parameters</topic><topic>Mathematical analysis</topic><topic>microstructure</topic><topic>Perturbation methods</topic><topic>Perturbation theory</topic><topic>Phonons</topic><topic>piezoelectric materials/properties</topic><topic>Piezoelectricity</topic><topic>Structural stability</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Song, Yu‐Min</creatorcontrib><creatorcontrib>Dai, Jian‐Qing</creatorcontrib><creatorcontrib>Xu, Jie‐Wang</creatorcontrib><creatorcontrib>Cheng, He‐Ming</creatorcontrib><creatorcontrib>Li, Ru‐Yan</creatorcontrib><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>International journal of applied ceramic technology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Song, Yu‐Min</au><au>Dai, Jian‐Qing</au><au>Xu, Jie‐Wang</au><au>Cheng, He‐Ming</au><au>Li, Ru‐Yan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate</atitle><jtitle>International journal of applied ceramic technology</jtitle><date>2017-09</date><risdate>2017</risdate><volume>14</volume><issue>5</issue><spage>976</spage><epage>981</epage><pages>976-981</pages><issn>1546-542X</issn><eissn>1744-7402</eissn><abstract>Ab initio method was used to explore the phonon, dielectric, and piezoelectric responses mechanism of the R3c phase BiAlO3 with rhombohedral structure by the generalized gradient approximation (GGA) of density function theory (DFT) and density functional perturbation theory (DFPT) using the plane wave (PAW) method of VASP code. The lattice parameters calculated from the stability of the structure are consistent with the existing experimental data. The micromechanism of dielectric and piezoelectric response was explored. Through the analysis and research, it can be seen that the large values of dielectric element ε11 and piezoelectric element e26 are basically due to low‐frequency infrared (IR) active phonons (ωλ = 1.561 and 1.962 THz) with E irreducible representation.</abstract><cop>Malden</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1111/ijac.12741</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0003-4352-0789</orcidid></addata></record> |
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| subjects | Bismuth Density functional theory dielectric materials/properties Dielectrics Lattice parameters Mathematical analysis microstructure Perturbation methods Perturbation theory Phonons piezoelectric materials/properties Piezoelectricity Structural stability |
| title | Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate |
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