Lattice Dynamics Study of Magnesium Chalcogenides
First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende （B3） structure...
Gespeichert in:
| Veröffentlicht in: | Communications in theoretical physics 2012-02, Vol.57 (2), p.295-300 |
|---|---|
| 1. Verfasser: | |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 300 |
|---|---|
| container_issue | 2 |
| container_start_page | 295 |
| container_title | Communications in theoretical physics |
| container_volume | 57 |
| creator | 张旭东 李志杰 史桂梅 |
| description | First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende （B3） structure magnesium chalcogenides： MgS, MgSe and MgTe. The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations. We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the entropy, heat capacity, internal energy, and free energy are also successfully obtained. |
| doi_str_mv | 10.1088/0253-6102/57/2/22 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1439776133</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><cqvip_id>40942421</cqvip_id><sourcerecordid>1439776133</sourcerecordid><originalsourceid>FETCH-LOGICAL-c304t-b08f85787f607aeac2e895faed5c16516cd677d561826380d9ac0344c4748b73</originalsourceid><addsrcrecordid>eNo9kDtPwzAUhT2ARCn8ALawsYRcXz8zovKUihjobrmOkxrl0cbJkH9PqladjnR1vit9h5AHCs8UtM4ABUslBcyEyjBDvCKLy-2G3Mb4BwCoJF0QurbDEJxPXqfWNsHF5HcYiynpyuTbVq2PYWyS1c7Wrqt8Gwof78h1aevo78-5JJv3t83qM13_fHytXtapY8CHdAu61EJpVUpQ1luHXueitL4QjkpBpSukUoWQVKNkGorcOmCcO6643iq2JE-nt_u-O4w-DqYJ0fm6tq3vxmgoZ7maFRibq_RUdX0XY-9Ls-9DY_vJUDDHRczR3hztjVAGDeLMPJ6ZXddWh9BWF4hDzpEjZf8q4F8c</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1439776133</pqid></control><display><type>article</type><title>Lattice Dynamics Study of Magnesium Chalcogenides</title><source>Institute of Physics Journals</source><source>Alma/SFX Local Collection</source><creator>张旭东 李志杰 史桂梅</creator><creatorcontrib>张旭东 李志杰 史桂梅</creatorcontrib><description>First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende （B3） structure magnesium chalcogenides： MgS, MgSe and MgTe. The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations. We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the entropy, heat capacity, internal energy, and free energy are also successfully obtained.</description><identifier>ISSN: 0253-6102</identifier><identifier>DOI: 10.1088/0253-6102/57/2/22</identifier><language>eng</language><subject>Chalcogenides ; Density ; Entropy ; Magnesium ; Mathematical analysis ; Phonons ; Thermodynamic properties ; Zinc ; 局域密度近似 ; 微扰理论 ; 晶格动力学 ; 热力学性质 ; 硫族化合物 ; 第一原理计算 ; 镁 ; 闪锌矿结构</subject><ispartof>Communications in theoretical physics, 2012-02, Vol.57 (2), p.295-300</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c304t-b08f85787f607aeac2e895faed5c16516cd677d561826380d9ac0344c4748b73</citedby><cites>FETCH-LOGICAL-c304t-b08f85787f607aeac2e895faed5c16516cd677d561826380d9ac0344c4748b73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/83837X/83837X.jpg</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids></links><search><creatorcontrib>张旭东 李志杰 史桂梅</creatorcontrib><title>Lattice Dynamics Study of Magnesium Chalcogenides</title><title>Communications in theoretical physics</title><addtitle>Communications in Theoretical Physics</addtitle><description>First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende （B3） structure magnesium chalcogenides： MgS, MgSe and MgTe. The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations. We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the entropy, heat capacity, internal energy, and free energy are also successfully obtained.</description><subject>Chalcogenides</subject><subject>Density</subject><subject>Entropy</subject><subject>Magnesium</subject><subject>Mathematical analysis</subject><subject>Phonons</subject><subject>Thermodynamic properties</subject><subject>Zinc</subject><subject>局域密度近似</subject><subject>微扰理论</subject><subject>晶格动力学</subject><subject>热力学性质</subject><subject>硫族化合物</subject><subject>第一原理计算</subject><subject>镁</subject><subject>闪锌矿结构</subject><issn>0253-6102</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNo9kDtPwzAUhT2ARCn8ALawsYRcXz8zovKUihjobrmOkxrl0cbJkH9PqladjnR1vit9h5AHCs8UtM4ABUslBcyEyjBDvCKLy-2G3Mb4BwCoJF0QurbDEJxPXqfWNsHF5HcYiynpyuTbVq2PYWyS1c7Wrqt8Gwof78h1aevo78-5JJv3t83qM13_fHytXtapY8CHdAu61EJpVUpQ1luHXueitL4QjkpBpSukUoWQVKNkGorcOmCcO6643iq2JE-nt_u-O4w-DqYJ0fm6tq3vxmgoZ7maFRibq_RUdX0XY-9Ls-9DY_vJUDDHRczR3hztjVAGDeLMPJ6ZXddWh9BWF4hDzpEjZf8q4F8c</recordid><startdate>20120201</startdate><enddate>20120201</enddate><creator>张旭东 李志杰 史桂梅</creator><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20120201</creationdate><title>Lattice Dynamics Study of Magnesium Chalcogenides</title><author>张旭东 李志杰 史桂梅</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c304t-b08f85787f607aeac2e895faed5c16516cd677d561826380d9ac0344c4748b73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Chalcogenides</topic><topic>Density</topic><topic>Entropy</topic><topic>Magnesium</topic><topic>Mathematical analysis</topic><topic>Phonons</topic><topic>Thermodynamic properties</topic><topic>Zinc</topic><topic>局域密度近似</topic><topic>微扰理论</topic><topic>晶格动力学</topic><topic>热力学性质</topic><topic>硫族化合物</topic><topic>第一原理计算</topic><topic>镁</topic><topic>闪锌矿结构</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>张旭东 李志杰 史桂梅</creatorcontrib><collection>维普_期刊</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>维普中文期刊数据库</collection><collection>中文科技期刊数据库- 镜像站点</collection><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Communications in theoretical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>张旭东 李志杰 史桂梅</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Lattice Dynamics Study of Magnesium Chalcogenides</atitle><jtitle>Communications in theoretical physics</jtitle><addtitle>Communications in Theoretical Physics</addtitle><date>2012-02-01</date><risdate>2012</risdate><volume>57</volume><issue>2</issue><spage>295</spage><epage>300</epage><pages>295-300</pages><issn>0253-6102</issn><abstract>First-principles calculations, which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende （B3） structure magnesium chalcogenides： MgS, MgSe and MgTe. The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations. We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the entropy, heat capacity, internal energy, and free energy are also successfully obtained.</abstract><doi>10.1088/0253-6102/57/2/22</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0253-6102 |
| ispartof | Communications in theoretical physics, 2012-02, Vol.57 (2), p.295-300 |
| issn | 0253-6102 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1439776133 |
| source | Institute of Physics Journals; Alma/SFX Local Collection |
| subjects | Chalcogenides Density Entropy Magnesium Mathematical analysis Phonons Thermodynamic properties Zinc 局域密度近似 微扰理论 晶格动力学 热力学性质 硫族化合物 第一原理计算 镁 闪锌矿结构 |
| title | Lattice Dynamics Study of Magnesium Chalcogenides |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-17T18%3A45%3A04IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Lattice%20Dynamics%20Study%20of%20Magnesium%20Chalcogenides&rft.jtitle=Communications%20in%20theoretical%20physics&rft.au=%E5%BC%A0%E6%97%AD%E4%B8%9C%20%E6%9D%8E%E5%BF%97%E6%9D%B0%20%E5%8F%B2%E6%A1%82%E6%A2%85&rft.date=2012-02-01&rft.volume=57&rft.issue=2&rft.spage=295&rft.epage=300&rft.pages=295-300&rft.issn=0253-6102&rft_id=info:doi/10.1088/0253-6102/57/2/22&rft_dat=%3Cproquest_cross%3E1439776133%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1439776133&rft_id=info:pmid/&rft_cqvip_id=40942421&rfr_iscdi=true |