Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds
We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics sim...
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| Veröffentlicht in: | The Journal of chemical physics 2016-05, Vol.144 (20), p.204508-204508 |
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| container_title | The Journal of chemical physics |
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| creator | Gabardi, Silvia Caravati, Sebastiano Los, Jan H. Kühne, Thomas D. Bernasconi, Marco |
| description | We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase. |
| doi_str_mv | 10.1063/1.4950817 |
| format | Article |
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Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. 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Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.</description><subject>Amorphous structure</subject><subject>Chemical bonds</subject><subject>Computer simulation</subject><subject>Correlation</subject><subject>Density functional theory</subject><subject>Dependence</subject><subject>Exchanging</subject><subject>Indium antimonide</subject><subject>Intermetallic compounds</subject><subject>Molecular dynamics</subject><subject>Phase change</subject><subject>Phase transitions</subject><subject>Physics</subject><subject>Properties (attributes)</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp90V1L5TAQBuCwKOvx48I_sBS82RWqM0nTNJcirh4QvFCvQ5qmniNt0k0acf-9PR_ugqBXSeCZl8wMIccIZwglO8ezQnKoUHwjM4RK5qKUsENmABRzWUK5R_ZjfAYAFLT4TvaooBwYihlxc9d2yTpjM99m48Jm9tUstHuymXZNZnwIttPj0rusTc6sLrrLpteKxjEkM6awrtW9D8PCp5jN3X29rp47dl8_WDrF9INPromHZLfVXbRH2_OAPP6-eri8yW_vrueXF7e5KbAac1PbmgmOBdV13RRQNaB5pVvKqEQpBeiqqC2DAkoOwG3FG1FqpFxSYaBl7ID83OQOwf9JNo6qX0Zju047O31RoZBMIoCUEz35QJ99ClOXUVGkKCrBBZ3Ur40ywccYbKuGsOx1-KsQ1GoJCtV2CZP9sU1MdW-bf_J96hM43YBoluN6uF-mfYpffPgP1dC07A3NApwi</recordid><startdate>20160528</startdate><enddate>20160528</enddate><creator>Gabardi, Silvia</creator><creator>Caravati, Sebastiano</creator><creator>Los, Jan H.</creator><creator>Kühne, Thomas D.</creator><creator>Bernasconi, Marco</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-8457-7274</orcidid><orcidid>https://orcid.org/0000-0001-6285-1538</orcidid></search><sort><creationdate>20160528</creationdate><title>Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds</title><author>Gabardi, Silvia ; Caravati, Sebastiano ; Los, Jan H. ; Kühne, Thomas D. ; Bernasconi, Marco</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c418t-cbeb375142abbd408d0a58af232919970a84be304065005e85d76a125927c0f33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Amorphous structure</topic><topic>Chemical bonds</topic><topic>Computer simulation</topic><topic>Correlation</topic><topic>Density functional theory</topic><topic>Dependence</topic><topic>Exchanging</topic><topic>Indium antimonide</topic><topic>Intermetallic compounds</topic><topic>Molecular dynamics</topic><topic>Phase change</topic><topic>Phase transitions</topic><topic>Physics</topic><topic>Properties (attributes)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gabardi, Silvia</creatorcontrib><creatorcontrib>Caravati, Sebastiano</creatorcontrib><creatorcontrib>Los, Jan H.</creatorcontrib><creatorcontrib>Kühne, Thomas D.</creatorcontrib><creatorcontrib>Bernasconi, Marco</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gabardi, Silvia</au><au>Caravati, Sebastiano</au><au>Los, Jan H.</au><au>Kühne, Thomas D.</au><au>Bernasconi, Marco</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2016-05-28</date><risdate>2016</risdate><volume>144</volume><issue>20</issue><spage>204508</spage><epage>204508</epage><pages>204508-204508</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. 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| ispartof | The Journal of chemical physics, 2016-05, Vol.144 (20), p.204508-204508 |
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| language | eng |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Amorphous structure Chemical bonds Computer simulation Correlation Density functional theory Dependence Exchanging Indium antimonide Intermetallic compounds Molecular dynamics Phase change Phase transitions Physics Properties (attributes) |
| title | Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds |
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