First-principles investigation of the electronic and lattice vibrational properties of Mg2C
[Display omitted] •The electronic band gap of Mg2C decreases slowly with pressure increasing.•There are two optical vibrational modes at the Γ point (F1u and F2g).•Their vibrational frequencies increase sharply with pressure increasing.•The optical modes at Γ point have large infrared intensity and...
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| Veröffentlicht in: | Computational materials science 2014-10, Vol.93, p.234-238 |
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| creator | Li, Tongwei Ju, Weiwei Liu, Huihui Cui, Hongling Zhao, Xiaoyan Yong, Yongliang Feng, Zhenjie |
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•The electronic band gap of Mg2C decreases slowly with pressure increasing.•There are two optical vibrational modes at the Γ point (F1u and F2g).•Their vibrational frequencies increase sharply with pressure increasing.•The optical modes at Γ point have large infrared intensity and Raman activity.•Large LO–TO splitting is found in the F1u mode of Mg2C.
Mg2C, a newly synthesized magnesium carbide under high pressure, is a small band gap semiconductor. A first-principles investigation of the electronic and lattice dynamic properties of Mg2C are presented. We find the electronic band gap of Mg2C decreases slowly with pressure increasing. There are two optical vibrational modes at the Γ point of Mg2C. One is F1u mode, and the other is F2g mode. The former mode is infrared active and the latter one is Raman active. Their vibrational frequencies increase sharply with pressure increasing. Furthermore, we find that Mg2C has large infrared intensity and Raman activity, which indicates that infrared and Raman spectra may play a key role in identifying Mg2C. Moreover, we calculate the dielectric tensor and LO–TO splitting under different pressure and find large LO–TO splitting in the F1u mode of Mg2C. Our calculated results provide extraordinary insights into the infrared and Raman spectra of Mg2C. |
| doi_str_mv | 10.1016/j.commatsci.2014.06.048 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pasca</sourceid><recordid>TN_cdi_proquest_miscellaneous_1642317302</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0927025614004595</els_id><sourcerecordid>1642317302</sourcerecordid><originalsourceid>FETCH-LOGICAL-e309t-ed546f8594a2687f9fb05db5675d1c5ed5c1f77ab4eb24bcb71aaadd6734e8663</originalsourceid><addsrcrecordid>eNo9kT1PwzAQhi0EEqXwG_CCxJJgO47tjFVFAamIBSYGy3EuxVW-sN1K_HtcWjHdcM-d3g-EbinJKaHiYZvbse9NDNbljFCeE5ETrs7QjCpZZUQReo5mpGIyI6wUl-gqhC1Jl5ViM_S5cj7EbPJusG7qIGA37CFEtzHRjQMeWxy_AEMHNvpxcBabocGdidFZwHtX-z_OdHjy4wQ-uvQiHb1u2PIaXbSmC3BzmnP0sXp8Xz5n67enl-VinUFBqphBU3LRqrLihgkl26qtSdnUpZBlQ22Z1pa2UpqaQ814bWtJjTFNI2TBQQlRzNH98W-S8L1L4nXvgoWuMwOMu6Cp4KygsiAsoXcn1ARrutabZDvoZL83_kczJSkR1YFbHDlIuvcOvE7xwmChcT4loZvRaUr0oQC91f8F6EMBmgidCih-AW6Xfwg</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1642317302</pqid></control><display><type>article</type><title>First-principles investigation of the electronic and lattice vibrational properties of Mg2C</title><source>Elsevier ScienceDirect Journals</source><creator>Li, Tongwei ; Ju, Weiwei ; Liu, Huihui ; Cui, Hongling ; Zhao, Xiaoyan ; Yong, Yongliang ; Feng, Zhenjie</creator><creatorcontrib>Li, Tongwei ; Ju, Weiwei ; Liu, Huihui ; Cui, Hongling ; Zhao, Xiaoyan ; Yong, Yongliang ; Feng, Zhenjie</creatorcontrib><description>[Display omitted]
•The electronic band gap of Mg2C decreases slowly with pressure increasing.•There are two optical vibrational modes at the Γ point (F1u and F2g).•Their vibrational frequencies increase sharply with pressure increasing.•The optical modes at Γ point have large infrared intensity and Raman activity.•Large LO–TO splitting is found in the F1u mode of Mg2C.
Mg2C, a newly synthesized magnesium carbide under high pressure, is a small band gap semiconductor. A first-principles investigation of the electronic and lattice dynamic properties of Mg2C are presented. We find the electronic band gap of Mg2C decreases slowly with pressure increasing. There are two optical vibrational modes at the Γ point of Mg2C. One is F1u mode, and the other is F2g mode. The former mode is infrared active and the latter one is Raman active. Their vibrational frequencies increase sharply with pressure increasing. Furthermore, we find that Mg2C has large infrared intensity and Raman activity, which indicates that infrared and Raman spectra may play a key role in identifying Mg2C. Moreover, we calculate the dielectric tensor and LO–TO splitting under different pressure and find large LO–TO splitting in the F1u mode of Mg2C. Our calculated results provide extraordinary insights into the infrared and Raman spectra of Mg2C.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2014.06.048</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Carbides ; Condensed matter: structure, mechanical and thermal properties ; Density-functional calculation ; Electronics ; Exact sciences and technology ; High-pressure and shock-wave effects in solids and liquids ; Infrared ; Infrared and Raman spectra ; Lattice dynamics ; Lattice vibration ; Lattices ; Magnesium ; Mathematical analysis ; Mechanical and acoustical properties of condensed matter ; Phonon states and bands, normal modes, and phonon dispersion ; Phonons and vibrations in crystal lattices ; Physics ; Semiconductors ; Splitting</subject><ispartof>Computational materials science, 2014-10, Vol.93, p.234-238</ispartof><rights>2014 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0927025614004595$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3536,27903,27904,65309</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28710692$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Li, Tongwei</creatorcontrib><creatorcontrib>Ju, Weiwei</creatorcontrib><creatorcontrib>Liu, Huihui</creatorcontrib><creatorcontrib>Cui, Hongling</creatorcontrib><creatorcontrib>Zhao, Xiaoyan</creatorcontrib><creatorcontrib>Yong, Yongliang</creatorcontrib><creatorcontrib>Feng, Zhenjie</creatorcontrib><title>First-principles investigation of the electronic and lattice vibrational properties of Mg2C</title><title>Computational materials science</title><description>[Display omitted]
•The electronic band gap of Mg2C decreases slowly with pressure increasing.•There are two optical vibrational modes at the Γ point (F1u and F2g).•Their vibrational frequencies increase sharply with pressure increasing.•The optical modes at Γ point have large infrared intensity and Raman activity.•Large LO–TO splitting is found in the F1u mode of Mg2C.
Mg2C, a newly synthesized magnesium carbide under high pressure, is a small band gap semiconductor. A first-principles investigation of the electronic and lattice dynamic properties of Mg2C are presented. We find the electronic band gap of Mg2C decreases slowly with pressure increasing. There are two optical vibrational modes at the Γ point of Mg2C. One is F1u mode, and the other is F2g mode. The former mode is infrared active and the latter one is Raman active. Their vibrational frequencies increase sharply with pressure increasing. Furthermore, we find that Mg2C has large infrared intensity and Raman activity, which indicates that infrared and Raman spectra may play a key role in identifying Mg2C. Moreover, we calculate the dielectric tensor and LO–TO splitting under different pressure and find large LO–TO splitting in the F1u mode of Mg2C. Our calculated results provide extraordinary insights into the infrared and Raman spectra of Mg2C.</description><subject>Carbides</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Density-functional calculation</subject><subject>Electronics</subject><subject>Exact sciences and technology</subject><subject>High-pressure and shock-wave effects in solids and liquids</subject><subject>Infrared</subject><subject>Infrared and Raman spectra</subject><subject>Lattice dynamics</subject><subject>Lattice vibration</subject><subject>Lattices</subject><subject>Magnesium</subject><subject>Mathematical analysis</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Phonon states and bands, normal modes, and phonon dispersion</subject><subject>Phonons and vibrations in crystal lattices</subject><subject>Physics</subject><subject>Semiconductors</subject><subject>Splitting</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNo9kT1PwzAQhi0EEqXwG_CCxJJgO47tjFVFAamIBSYGy3EuxVW-sN1K_HtcWjHdcM-d3g-EbinJKaHiYZvbse9NDNbljFCeE5ETrs7QjCpZZUQReo5mpGIyI6wUl-gqhC1Jl5ViM_S5cj7EbPJusG7qIGA37CFEtzHRjQMeWxy_AEMHNvpxcBabocGdidFZwHtX-z_OdHjy4wQ-uvQiHb1u2PIaXbSmC3BzmnP0sXp8Xz5n67enl-VinUFBqphBU3LRqrLihgkl26qtSdnUpZBlQ22Z1pa2UpqaQ814bWtJjTFNI2TBQQlRzNH98W-S8L1L4nXvgoWuMwOMu6Cp4KygsiAsoXcn1ARrutabZDvoZL83_kczJSkR1YFbHDlIuvcOvE7xwmChcT4loZvRaUr0oQC91f8F6EMBmgidCih-AW6Xfwg</recordid><startdate>20141001</startdate><enddate>20141001</enddate><creator>Li, Tongwei</creator><creator>Ju, Weiwei</creator><creator>Liu, Huihui</creator><creator>Cui, Hongling</creator><creator>Zhao, Xiaoyan</creator><creator>Yong, Yongliang</creator><creator>Feng, Zhenjie</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>7SC</scope><scope>7SR</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>20141001</creationdate><title>First-principles investigation of the electronic and lattice vibrational properties of Mg2C</title><author>Li, Tongwei ; Ju, Weiwei ; Liu, Huihui ; Cui, Hongling ; Zhao, Xiaoyan ; Yong, Yongliang ; Feng, Zhenjie</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-e309t-ed546f8594a2687f9fb05db5675d1c5ed5c1f77ab4eb24bcb71aaadd6734e8663</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Carbides</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Density-functional calculation</topic><topic>Electronics</topic><topic>Exact sciences and technology</topic><topic>High-pressure and shock-wave effects in solids and liquids</topic><topic>Infrared</topic><topic>Infrared and Raman spectra</topic><topic>Lattice dynamics</topic><topic>Lattice vibration</topic><topic>Lattices</topic><topic>Magnesium</topic><topic>Mathematical analysis</topic><topic>Mechanical and acoustical properties of condensed matter</topic><topic>Phonon states and bands, normal modes, and phonon dispersion</topic><topic>Phonons and vibrations in crystal lattices</topic><topic>Physics</topic><topic>Semiconductors</topic><topic>Splitting</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Li, Tongwei</creatorcontrib><creatorcontrib>Ju, Weiwei</creatorcontrib><creatorcontrib>Liu, Huihui</creatorcontrib><creatorcontrib>Cui, Hongling</creatorcontrib><creatorcontrib>Zhao, Xiaoyan</creatorcontrib><creatorcontrib>Yong, Yongliang</creatorcontrib><creatorcontrib>Feng, Zhenjie</creatorcontrib><collection>Pascal-Francis</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials 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>Li, Tongwei</au><au>Ju, Weiwei</au><au>Liu, Huihui</au><au>Cui, Hongling</au><au>Zhao, Xiaoyan</au><au>Yong, Yongliang</au><au>Feng, Zhenjie</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles investigation of the electronic and lattice vibrational properties of Mg2C</atitle><jtitle>Computational materials science</jtitle><date>2014-10-01</date><risdate>2014</risdate><volume>93</volume><spage>234</spage><epage>238</epage><pages>234-238</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>[Display omitted]
•The electronic band gap of Mg2C decreases slowly with pressure increasing.•There are two optical vibrational modes at the Γ point (F1u and F2g).•Their vibrational frequencies increase sharply with pressure increasing.•The optical modes at Γ point have large infrared intensity and Raman activity.•Large LO–TO splitting is found in the F1u mode of Mg2C.
Mg2C, a newly synthesized magnesium carbide under high pressure, is a small band gap semiconductor. A first-principles investigation of the electronic and lattice dynamic properties of Mg2C are presented. We find the electronic band gap of Mg2C decreases slowly with pressure increasing. There are two optical vibrational modes at the Γ point of Mg2C. One is F1u mode, and the other is F2g mode. The former mode is infrared active and the latter one is Raman active. Their vibrational frequencies increase sharply with pressure increasing. Furthermore, we find that Mg2C has large infrared intensity and Raman activity, which indicates that infrared and Raman spectra may play a key role in identifying Mg2C. Moreover, we calculate the dielectric tensor and LO–TO splitting under different pressure and find large LO–TO splitting in the F1u mode of Mg2C. Our calculated results provide extraordinary insights into the infrared and Raman spectra of Mg2C.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2014.06.048</doi><tpages>5</tpages></addata></record> |
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| subjects | Carbides Condensed matter: structure, mechanical and thermal properties Density-functional calculation Electronics Exact sciences and technology High-pressure and shock-wave effects in solids and liquids Infrared Infrared and Raman spectra Lattice dynamics Lattice vibration Lattices Magnesium Mathematical analysis Mechanical and acoustical properties of condensed matter Phonon states and bands, normal modes, and phonon dispersion Phonons and vibrations in crystal lattices Physics Semiconductors Splitting |
| title | First-principles investigation of the electronic and lattice vibrational properties of Mg2C |
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