Phase transitions in TlH2PO4 and TlD2PO4 crystals: lattice dynamical treatment
Lattice dynamics simulation of TlH(2)PO(4) and TlD(2)PO(4) crystals was performed within the semi-phenomenological atomistic model in the high temperature P2(1)/b2/c2(1)/n structural phase. Combining the results of phenomenological Landau-Ginzburg theory and lattice dynamics simulation, it was shown...
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| Veröffentlicht in: | Journal of physics. Condensed matter 2010-08, Vol.22 (31), p.315902-315902 |
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| container_title | Journal of physics. Condensed matter |
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| creator | Shchur, Ya |
| description | Lattice dynamics simulation of TlH(2)PO(4) and TlD(2)PO(4) crystals was performed within the semi-phenomenological atomistic model in the high temperature P2(1)/b2/c2(1)/n structural phase. Combining the results of phenomenological Landau-Ginzburg theory and lattice dynamics simulation, it was shown that the ferroelastic phase transition in TlH(2)PO(4) occurs due to the bilinear interaction between the soft B(3g) optic and B(1u) acoustic modes. According to our simulation, the hydrogen H(1) atoms placed on the shorter hydrogen bonds play the key role in the ferroelastic phase transition in TlH(2)PO(4), whereas the D(2) atoms located on the longer hydrogen bonds exert the main effect on the antiferroelectric phase transition in TlD(2)PO(4) crystal. |
| doi_str_mv | 10.1088/0953-8984/22/31/315902 |
| format | Article |
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Combining the results of phenomenological Landau-Ginzburg theory and lattice dynamics simulation, it was shown that the ferroelastic phase transition in TlH(2)PO(4) occurs due to the bilinear interaction between the soft B(3g) optic and B(1u) acoustic modes. According to our simulation, the hydrogen H(1) atoms placed on the shorter hydrogen bonds play the key role in the ferroelastic phase transition in TlH(2)PO(4), whereas the D(2) atoms located on the longer hydrogen bonds exert the main effect on the antiferroelectric phase transition in TlD(2)PO(4) crystal.</description><identifier>ISSN: 0953-8984</identifier><identifier>EISSN: 1361-648X</identifier><identifier>DOI: 10.1088/0953-8984/22/31/315902</identifier><identifier>PMID: 21399370</identifier><identifier>CODEN: JCOMEL</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Chemical bonds ; Computer simulation ; Condensed matter ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Crystal lattices ; Dielectrics, piezoelectrics, and ferroelectrics and their properties ; Dynamics ; Equations of state, phase equilibria, and phase transitions ; Exact sciences and technology ; Ferroelectricity and antiferroelectricity ; Hydrogen bonds ; Lattice dynamics ; Lattices ; Phase transformations ; Phase transitions and curie point ; Phonon states and bands, normal modes, and phonon dispersion ; Phonons and vibrations in crystal lattices ; Physics ; Solid-solid transitions ; Specific phase transitions</subject><ispartof>Journal of physics. Condensed matter, 2010-08, Vol.22 (31), p.315902-315902</ispartof><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1088/0953-8984/22/31/315902/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>314,777,781,27905,27906,53811,53891</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=23090535$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21399370$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Shchur, Ya</creatorcontrib><title>Phase transitions in TlH2PO4 and TlD2PO4 crystals: lattice dynamical treatment</title><title>Journal of physics. Condensed matter</title><addtitle>J Phys Condens Matter</addtitle><description>Lattice dynamics simulation of TlH(2)PO(4) and TlD(2)PO(4) crystals was performed within the semi-phenomenological atomistic model in the high temperature P2(1)/b2/c2(1)/n structural phase. Combining the results of phenomenological Landau-Ginzburg theory and lattice dynamics simulation, it was shown that the ferroelastic phase transition in TlH(2)PO(4) occurs due to the bilinear interaction between the soft B(3g) optic and B(1u) acoustic modes. According to our simulation, the hydrogen H(1) atoms placed on the shorter hydrogen bonds play the key role in the ferroelastic phase transition in TlH(2)PO(4), whereas the D(2) atoms located on the longer hydrogen bonds exert the main effect on the antiferroelectric phase transition in TlD(2)PO(4) crystal.</description><subject>Chemical bonds</subject><subject>Computer simulation</subject><subject>Condensed matter</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Crystal lattices</subject><subject>Dielectrics, piezoelectrics, and ferroelectrics and their properties</subject><subject>Dynamics</subject><subject>Equations of state, phase equilibria, and phase transitions</subject><subject>Exact sciences and technology</subject><subject>Ferroelectricity and antiferroelectricity</subject><subject>Hydrogen bonds</subject><subject>Lattice dynamics</subject><subject>Lattices</subject><subject>Phase transformations</subject><subject>Phase transitions and curie point</subject><subject>Phonon states and bands, normal modes, and phonon dispersion</subject><subject>Phonons and vibrations in crystal lattices</subject><subject>Physics</subject><subject>Solid-solid transitions</subject><subject>Specific phase transitions</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNqN0c9LwzAUB_AgipvTf2H0Ip7qXpJmTbzJ_DFhuB0meAtpk2Ck7WqTHfbfm7k5D3oQAnmQzwu890VoiOEaA-cjEIymXPBsRMiI4niYAHKE-piOcTrO-Osx6h9QD515_w4AGafZKeoRTIWgOfTR8-JNeZOETjXeBbdqfOKaZFlNyWKeJarRsb77qstu44Oq_E1SqRBcaRK9aVTtSlXFdqNCbZpwjk5sNOZifw_Qy8P9cjJNZ_PHp8ntLHWEk5Da3AC2JgddMEywIEYrnRWKa1twzQktC6psBFgLmzFuNQMoiTE452AspwN0tfu37VYfa-ODrJ0vTVWpxqzWXnKWY0Iwh39INhYgxiTK4V6ui9po2XauVt1Gfi8rgss9UD5ObePOSud_HAUBjLLo8M65VXt4xSC3wcltJnKbiSREUix3wcWe9HfP31a22tJPyMWVYw</recordid><startdate>20100811</startdate><enddate>20100811</enddate><creator>Shchur, Ya</creator><general>IOP Publishing</general><general>Institute of Physics</general><scope>IQODW</scope><scope>NPM</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20100811</creationdate><title>Phase transitions in TlH2PO4 and TlD2PO4 crystals: lattice dynamical treatment</title><author>Shchur, Ya</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i282t-f7e01fe70db512192edad4ba8dfb8d823cb3affe71d9f458fd500c2ee1780ef83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Chemical bonds</topic><topic>Computer simulation</topic><topic>Condensed matter</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Crystal lattices</topic><topic>Dielectrics, piezoelectrics, and ferroelectrics and their properties</topic><topic>Dynamics</topic><topic>Equations of state, phase equilibria, and phase transitions</topic><topic>Exact sciences and technology</topic><topic>Ferroelectricity and antiferroelectricity</topic><topic>Hydrogen bonds</topic><topic>Lattice dynamics</topic><topic>Lattices</topic><topic>Phase transformations</topic><topic>Phase transitions and curie point</topic><topic>Phonon states and bands, normal modes, and phonon dispersion</topic><topic>Phonons and vibrations in crystal lattices</topic><topic>Physics</topic><topic>Solid-solid transitions</topic><topic>Specific phase transitions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shchur, Ya</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shchur, Ya</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Phase transitions in TlH2PO4 and TlD2PO4 crystals: lattice dynamical treatment</atitle><jtitle>Journal of physics. Condensed matter</jtitle><addtitle>J Phys Condens Matter</addtitle><date>2010-08-11</date><risdate>2010</risdate><volume>22</volume><issue>31</issue><spage>315902</spage><epage>315902</epage><pages>315902-315902</pages><issn>0953-8984</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>Lattice dynamics simulation of TlH(2)PO(4) and TlD(2)PO(4) crystals was performed within the semi-phenomenological atomistic model in the high temperature P2(1)/b2/c2(1)/n structural phase. Combining the results of phenomenological Landau-Ginzburg theory and lattice dynamics simulation, it was shown that the ferroelastic phase transition in TlH(2)PO(4) occurs due to the bilinear interaction between the soft B(3g) optic and B(1u) acoustic modes. According to our simulation, the hydrogen H(1) atoms placed on the shorter hydrogen bonds play the key role in the ferroelastic phase transition in TlH(2)PO(4), whereas the D(2) atoms located on the longer hydrogen bonds exert the main effect on the antiferroelectric phase transition in TlD(2)PO(4) crystal.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><pmid>21399370</pmid><doi>10.1088/0953-8984/22/31/315902</doi><tpages>1</tpages></addata></record> |
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| source | IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link |
| subjects | Chemical bonds Computer simulation Condensed matter Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Crystal lattices Dielectrics, piezoelectrics, and ferroelectrics and their properties Dynamics Equations of state, phase equilibria, and phase transitions Exact sciences and technology Ferroelectricity and antiferroelectricity Hydrogen bonds Lattice dynamics Lattices Phase transformations Phase transitions and curie point Phonon states and bands, normal modes, and phonon dispersion Phonons and vibrations in crystal lattices Physics Solid-solid transitions Specific phase transitions |
| title | Phase transitions in TlH2PO4 and TlD2PO4 crystals: lattice dynamical treatment |
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