Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations
We report first-principles calculations of the structure, elastic properties, lattice dynamics and some thermodynamic properties of Mg2Si and Mg2Ge compounds. The fully relaxed structure parameters and elastic stiffness constants of Mg2Si and Mg2Ge compounds are in good agreement with previous exper...
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| Veröffentlicht in: | Computational materials science 2008-05, Vol.42 (3), p.531-536 |
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| container_title | Computational materials science |
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| creator | TANI, Jun-Ichi KIDO, Hiroyasu |
| description | We report first-principles calculations of the structure, elastic properties, lattice dynamics and some thermodynamic properties of Mg2Si and Mg2Ge compounds. The fully relaxed structure parameters and elastic stiffness constants of Mg2Si and Mg2Ge compounds are in good agreement with previous experimental data. The linear response method is applied to determine the phonon dispersion relations, phonon density of states, and Born effective charge. The computed thermodynamic properties such as vibrational entropy, constant-volume specific heat, and Debye temperature coincide with previous experimental data. |
| doi_str_mv | 10.1016/j.commatsci.2007.08.018 |
| format | Article |
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The fully relaxed structure parameters and elastic stiffness constants of Mg2Si and Mg2Ge compounds are in good agreement with previous experimental data. The linear response method is applied to determine the phonon dispersion relations, phonon density of states, and Born effective charge. 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The fully relaxed structure parameters and elastic stiffness constants of Mg2Si and Mg2Ge compounds are in good agreement with previous experimental data. The linear response method is applied to determine the phonon dispersion relations, phonon density of states, and Born effective charge. The computed thermodynamic properties such as vibrational entropy, constant-volume specific heat, and Debye temperature coincide with previous experimental data.</description><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Exact sciences and technology</subject><subject>Lattice dynamics</subject><subject>Phonon states and bands, normal modes, and phonon dispersion</subject><subject>Phonons and vibrations in crystal lattices</subject><subject>Physics</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><recordid>eNo9kM1OwzAQhC0EEqXwDPgCt4S1ndjuEVVQkIpAAs6W49rIVX6KNznw9rhq1dPuYWZn5yPklkHJgMmHbemGrrMjulhyAFWCLoHpMzJjWi0K0MDOyQwWXBXAa3lJrhC3kJ0LzWfkY23HMTpPN3-97aJDOgT69sM_I7X9Zr-tPM0Bu2HqN0hDGjoaYsKx2KXYu7hrPVJnWze1doxDj9fkItgW_c1xzsn389PX8qVYv69el4_rwgmmx0KGivPKaWcta0BWDXNSBBUaLxQIWcmqdllTV6ypvGBW-lrWXFgdFATNuZiT-8PdXRp-J4-j6SI637a298OERgiAGhTLQnUQujQgJh9M_ryz6c8wMHuCZmtOBM2eoAFtMsHsvDtGWMwVQ7K5MJ7sHATUArT4B5XIdE4</recordid><startdate>20080501</startdate><enddate>20080501</enddate><creator>TANI, Jun-Ichi</creator><creator>KIDO, Hiroyasu</creator><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</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>20080501</creationdate><title>Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations</title><author>TANI, Jun-Ichi ; KIDO, Hiroyasu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c318t-6f4224c8caa1b064b1c63f7fbe370364645c6f4541b4e31a6e56523a8f70f8223</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Exact sciences and technology</topic><topic>Lattice dynamics</topic><topic>Phonon states and bands, normal modes, and phonon dispersion</topic><topic>Phonons and vibrations in crystal lattices</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>TANI, Jun-Ichi</creatorcontrib><creatorcontrib>KIDO, Hiroyasu</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</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>TANI, Jun-Ichi</au><au>KIDO, Hiroyasu</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations</atitle><jtitle>Computational materials science</jtitle><date>2008-05-01</date><risdate>2008</risdate><volume>42</volume><issue>3</issue><spage>531</spage><epage>536</epage><pages>531-536</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>We report first-principles calculations of the structure, elastic properties, lattice dynamics and some thermodynamic properties of Mg2Si and Mg2Ge compounds. 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| identifier | ISSN: 0927-0256 |
| ispartof | Computational materials science, 2008-05, Vol.42 (3), p.531-536 |
| issn | 0927-0256 1879-0801 |
| language | eng |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Lattice dynamics Phonon states and bands, normal modes, and phonon dispersion Phonons and vibrations in crystal lattices Physics |
| title | Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations |
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