Elastic anisotropy and electronic properties of Si3N4 under pressures
First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large aniso...
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| Veröffentlicht in: | AIP advances 2016-08, Vol.6 (8), p.085207-085207-12 |
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| container_end_page | 085207-12 |
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| container_issue | 8 |
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| container_title | AIP advances |
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| creator | Fan, Qingyang Chai, Changchun Wei, Qun Zhou, Peikun Yang, Yintang |
| description | First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic Si3N4. The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three Si3N4 phases are also investigated in detail. |
| doi_str_mv | 10.1063/1.4961117 |
| format | Article |
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Anisotropy studies show that three Si3N4 phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic Si3N4. 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The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three Si3N4 phases are also investigated in detail.</description><subject>Anisotropy</subject><subject>Elastic anisotropy</subject><subject>Elastic properties</subject><subject>First principles</subject><subject>Modulus of elasticity</subject><subject>Phases</subject><subject>S waves</subject><subject>Silicon nitride</subject><subject>Specific heat</subject><subject>Wide bandgap semiconductors</subject><issn>2158-3226</issn><issn>2158-3226</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>DOA</sourceid><recordid>eNqdkE1LAzEQhhdRsNQe_AcLnhS25mvT5CilaqHoQT2H2exEtqybmuwK_fdGt6hnc0jm4-GdyZtl55TMKZH8ms6FlpTSxVE2YbRUBWdMHv-JT7NZjFuSjtCUKDHJVqsWYt_YHLom-j743T6FdY4t2pR1qbNLRQx9gzH3Ln9q-IPIh67GkDoY45Cus-zEQRtxdnin2cvt6nl5X2we79bLm01hBVN9IRwhgACak5poEFBJR1FUlZC2EgJUKRFKBqpmtUJAFNwpTp1yVAu0nE-z9ahbe9iaXWjeIOyNh8Z8F3x4NZA2tS2aBShhSytZqZWQjGstSVmnnFeEKaKT1sWolf73PmDszdYPoUvrG0YZXSRDuUzU5UjZ4GMM6H6mUmK-TDfUHExP7NXIRtv00De--x_84cMvaHa1459rVI5H</recordid><startdate>201608</startdate><enddate>201608</enddate><creator>Fan, Qingyang</creator><creator>Chai, Changchun</creator><creator>Wei, Qun</creator><creator>Zhou, Peikun</creator><creator>Yang, Yintang</creator><general>American Institute of Physics</general><general>AIP Publishing LLC</general><scope>AJDQP</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>DOA</scope><orcidid>https://orcid.org/0000-0002-2270-4389</orcidid></search><sort><creationdate>201608</creationdate><title>Elastic anisotropy and electronic properties of Si3N4 under pressures</title><author>Fan, Qingyang ; Chai, Changchun ; Wei, Qun ; Zhou, Peikun ; Yang, Yintang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c428t-4f00aeaa930d09a4ab6f1e4bb46cb44a856ea52a8d2d8eaee43f831f8f194ec33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Anisotropy</topic><topic>Elastic anisotropy</topic><topic>Elastic properties</topic><topic>First principles</topic><topic>Modulus of elasticity</topic><topic>Phases</topic><topic>S waves</topic><topic>Silicon nitride</topic><topic>Specific heat</topic><topic>Wide bandgap semiconductors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Fan, Qingyang</creatorcontrib><creatorcontrib>Chai, Changchun</creatorcontrib><creatorcontrib>Wei, Qun</creatorcontrib><creatorcontrib>Zhou, Peikun</creatorcontrib><creatorcontrib>Yang, Yintang</creatorcontrib><collection>AIP Open Access Journals</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>AIP advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Fan, Qingyang</au><au>Chai, Changchun</au><au>Wei, Qun</au><au>Zhou, Peikun</au><au>Yang, Yintang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Elastic anisotropy and electronic properties of Si3N4 under pressures</atitle><jtitle>AIP advances</jtitle><date>2016-08</date><risdate>2016</risdate><volume>6</volume><issue>8</issue><spage>085207</spage><epage>085207-12</epage><pages>085207-085207-12</pages><issn>2158-3226</issn><eissn>2158-3226</eissn><coden>AAIDBI</coden><abstract>First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. 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| subjects | Anisotropy Elastic anisotropy Elastic properties First principles Modulus of elasticity Phases S waves Silicon nitride Specific heat Wide bandgap semiconductors |
| title | Elastic anisotropy and electronic properties of Si3N4 under pressures |
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