First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2
► The crystal structure and physical properties of BaZnO2 were studied by first-principle calculation for the first time. ► The predicted piezoelectric coefficients of BaZnO2 were d11=11.84pC/N and k11=35.7%. ► The origin of high piezoelectricity of BaZnO2 was analyzed at atomic level. The piezoelec...
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| Veröffentlicht in: | Computational materials science 2012-04, Vol.56, p.169-171 |
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| creator | Zeng, Yiming Zheng, Yanqing Xin, Jun Shi, Erwei |
| description | ► The crystal structure and physical properties of BaZnO2 were studied by first-principle calculation for the first time. ► The predicted piezoelectric coefficients of BaZnO2 were d11=11.84pC/N and k11=35.7%. ► The origin of high piezoelectricity of BaZnO2 was analyzed at atomic level.
The piezoelectric properties of a new quartz-type crystal BaZnO2 (general formula ABO2) was studied by first-principle calculation. The calculated lattice parameters were a=5.890Å, c=6.781Å by LDA, which was consistent with experimental value well. The predicted piezoelectric strain coefficient was d11=11.84 pC/N and the electromechanical coupling coefficients k11 was 35.7%, both of which were much higher than other quartz-type crystals, indicating bright prospects in high-piezoelectric application. Finally, the origin of large piezoelectricity of BaZnO2 was discussed by decomposition the piezoelectric stress tensor eij compared with SiO2. |
| doi_str_mv | 10.1016/j.commatsci.2011.11.011 |
| format | Article |
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The piezoelectric properties of a new quartz-type crystal BaZnO2 (general formula ABO2) was studied by first-principle calculation. The calculated lattice parameters were a=5.890Å, c=6.781Å by LDA, which was consistent with experimental value well. The predicted piezoelectric strain coefficient was d11=11.84 pC/N and the electromechanical coupling coefficients k11 was 35.7%, both of which were much higher than other quartz-type crystals, indicating bright prospects in high-piezoelectric application. Finally, the origin of large piezoelectricity of BaZnO2 was discussed by decomposition the piezoelectric stress tensor eij compared with SiO2.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2011.11.011</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>BaZnO2 ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Crystals ; Decomposition ; Dielectrics, piezoelectrics, and ferroelectrics and their properties ; Electrical properties ; Exact sciences and technology ; First-principle calculation ; Lattice parameters ; Mathematical analysis ; Origins ; Physics ; Piezoelectric and electrostrictive constants ; Piezoelectric materials ; Piezoelectricity ; Piezoelectricity and electromechanical effects ; Strain ; Stress tensors</subject><ispartof>Computational materials science, 2012-04, Vol.56, p.169-171</ispartof><rights>2011 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c308t-f5ca24e348b78f8359c1f1e6996f4ab5daca44a9fa8ecc6b1834663681f572ec3</citedby><cites>FETCH-LOGICAL-c308t-f5ca24e348b78f8359c1f1e6996f4ab5daca44a9fa8ecc6b1834663681f572ec3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.commatsci.2011.11.011$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>315,781,785,3551,27929,27930,46000</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=25666679$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Zeng, Yiming</creatorcontrib><creatorcontrib>Zheng, Yanqing</creatorcontrib><creatorcontrib>Xin, Jun</creatorcontrib><creatorcontrib>Shi, Erwei</creatorcontrib><title>First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2</title><title>Computational materials science</title><description>► The crystal structure and physical properties of BaZnO2 were studied by first-principle calculation for the first time. ► The predicted piezoelectric coefficients of BaZnO2 were d11=11.84pC/N and k11=35.7%. ► The origin of high piezoelectricity of BaZnO2 was analyzed at atomic level.
The piezoelectric properties of a new quartz-type crystal BaZnO2 (general formula ABO2) was studied by first-principle calculation. The calculated lattice parameters were a=5.890Å, c=6.781Å by LDA, which was consistent with experimental value well. The predicted piezoelectric strain coefficient was d11=11.84 pC/N and the electromechanical coupling coefficients k11 was 35.7%, both of which were much higher than other quartz-type crystals, indicating bright prospects in high-piezoelectric application. Finally, the origin of large piezoelectricity of BaZnO2 was discussed by decomposition the piezoelectric stress tensor eij compared with SiO2.</description><subject>BaZnO2</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Crystals</subject><subject>Decomposition</subject><subject>Dielectrics, piezoelectrics, and ferroelectrics and their properties</subject><subject>Electrical properties</subject><subject>Exact sciences and technology</subject><subject>First-principle calculation</subject><subject>Lattice parameters</subject><subject>Mathematical analysis</subject><subject>Origins</subject><subject>Physics</subject><subject>Piezoelectric and electrostrictive constants</subject><subject>Piezoelectric materials</subject><subject>Piezoelectricity</subject><subject>Piezoelectricity and electromechanical effects</subject><subject>Strain</subject><subject>Stress tensors</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqFkM1LxDAQxYMouH78DeYieOmapG2aHlX8AtGLXryE2dkJZum2Nckq9a83suLVYeBd3pvh_Rg7kWIuhdTnqzkO6zWkiH6uhJTzvFl22Eyapi2EEXKXzUSrmkKoWu-zgxhXIidbo2bs8caHmIox-B792BGPabOceHojPnr6GqgjTMGjTxMfHAfe0yd_30BIX0WaRuIYppig45fw2j-pI7bnoIt0_KuH7OXm-vnqrnh4ur2_ungosBQmFa5GUBWVlVk0xpmyblE6SbpttatgUS8BoaqgdWAIUS-kKSutS22kqxtFWB6ys-3dMQzvG4rJrn1E6jroadhEK3Utq9JUSmVrs7ViGGIM5Gwuu4YwWSnsD0G7sn8E7Q9BmzdLTp7-PoGI0LkAmVH8i2eYeZo2-y62PsqNPzwFmy9Rj7T0IdOzy8H_--sbHZeL_g</recordid><startdate>20120401</startdate><enddate>20120401</enddate><creator>Zeng, Yiming</creator><creator>Zheng, Yanqing</creator><creator>Xin, Jun</creator><creator>Shi, Erwei</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20120401</creationdate><title>First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2</title><author>Zeng, Yiming ; Zheng, Yanqing ; Xin, Jun ; Shi, Erwei</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c308t-f5ca24e348b78f8359c1f1e6996f4ab5daca44a9fa8ecc6b1834663681f572ec3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>BaZnO2</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Crystals</topic><topic>Decomposition</topic><topic>Dielectrics, piezoelectrics, and ferroelectrics and their properties</topic><topic>Electrical properties</topic><topic>Exact sciences and technology</topic><topic>First-principle calculation</topic><topic>Lattice parameters</topic><topic>Mathematical analysis</topic><topic>Origins</topic><topic>Physics</topic><topic>Piezoelectric and electrostrictive constants</topic><topic>Piezoelectric materials</topic><topic>Piezoelectricity</topic><topic>Piezoelectricity and electromechanical effects</topic><topic>Strain</topic><topic>Stress tensors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zeng, Yiming</creatorcontrib><creatorcontrib>Zheng, Yanqing</creatorcontrib><creatorcontrib>Xin, Jun</creatorcontrib><creatorcontrib>Shi, Erwei</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zeng, Yiming</au><au>Zheng, Yanqing</au><au>Xin, Jun</au><au>Shi, Erwei</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2</atitle><jtitle>Computational materials science</jtitle><date>2012-04-01</date><risdate>2012</risdate><volume>56</volume><spage>169</spage><epage>171</epage><pages>169-171</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>► The crystal structure and physical properties of BaZnO2 were studied by first-principle calculation for the first time. ► The predicted piezoelectric coefficients of BaZnO2 were d11=11.84pC/N and k11=35.7%. ► The origin of high piezoelectricity of BaZnO2 was analyzed at atomic level.
The piezoelectric properties of a new quartz-type crystal BaZnO2 (general formula ABO2) was studied by first-principle calculation. The calculated lattice parameters were a=5.890Å, c=6.781Å by LDA, which was consistent with experimental value well. The predicted piezoelectric strain coefficient was d11=11.84 pC/N and the electromechanical coupling coefficients k11 was 35.7%, both of which were much higher than other quartz-type crystals, indicating bright prospects in high-piezoelectric application. Finally, the origin of large piezoelectricity of BaZnO2 was discussed by decomposition the piezoelectric stress tensor eij compared with SiO2.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2011.11.011</doi><tpages>3</tpages></addata></record> |
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| subjects | BaZnO2 Condensed matter: electronic structure, electrical, magnetic, and optical properties Crystals Decomposition Dielectrics, piezoelectrics, and ferroelectrics and their properties Electrical properties Exact sciences and technology First-principle calculation Lattice parameters Mathematical analysis Origins Physics Piezoelectric and electrostrictive constants Piezoelectric materials Piezoelectricity Piezoelectricity and electromechanical effects Strain Stress tensors |
| title | First-principle study the piezoelectricity of a new quartz-type crystal BaZnO2 |
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