The Total Electronic Band Structure Energy for 29 Elements
The total electronic band structure energy is calculated for 29 elements by the method of the screened model potential of Heine & Abarenkov (1964). The division of the total energy of a metal into free electron, band structure, and electrostatic parts follows the method initiated by Harrison (19...
Gespeichert in:
| Veröffentlicht in: | Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences Mathematical and physical sciences, 1966-10, Vol.294 (1438), p.376-392 |
|---|---|
| 1. Verfasser: | |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 392 |
|---|---|
| container_issue | 1438 |
| container_start_page | 376 |
| container_title | Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences |
| container_volume | 294 |
| creator | Animalu, A. O. E. |
| description | The total electronic band structure energy is calculated for 29 elements by the method of the screened model potential of Heine & Abarenkov (1964). The division of the total energy of a metal into free electron, band structure, and electrostatic parts follows the method initiated by Harrison (1963) for the calculation of atomic properties. By drawing an analogy with the procedure introduced by Cochran (1963) for the experimental determination of the electronic contribution to phonon spectra of metals, we arrive at a more convenient expression for the total band structure energy in a form applicable to the determination of atomic properties, phonon spectra, general interatomic forces, and possibly liquid metal properties. Numerical results are compared with those derived from experiment and from the o. p. w. pseudopotential method. |
| doi_str_mv | 10.1098/rspa.1966.0213 |
| format | Article |
| fullrecord | <record><control><sourceid>jstor_istex</sourceid><recordid>TN_cdi_istex_primary_ark_67375_V84_M8BQ9G01_N</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><jstor_id>2415411</jstor_id><sourcerecordid>2415411</sourcerecordid><originalsourceid>FETCH-LOGICAL-c544t-65074a43e95afc2d76ce0387562b94b5b67c40d900d40e785a255cfa4553253e3</originalsourceid><addsrcrecordid>eNp9Uctu1DAUjRBIlMKWFYv8QAY7fsVsUFsNBam0QAe2Vx7H6XhI48h2gPD1OElVaYRayZJtndc9dpa9xmiFkaze-tCrFZacr1CJyZPsCFOBi1JS_jSdCacFS8Dz7EUIe4SQZJU4yt5tdibfuKjafN0aHb3rrM5PVVfn19EPOg7e5OvO-Jsxb5zPSznxbk0Xw8vsWaPaYF7d7cfZ9w_rzdnH4uLq_NPZyUWhGaWx4AwJqigxkqlGl7Xg2iBSCcbLraRbtuVCU1RLhGqKjKiYKhnTjaKMkZIRQ46z1eKrvQvBmwZ6b2-VHwEjmJrD1Bym5jA1T4KwCLwb02BOWxNH2LvBd-kK366_nGBJql_paSympAJUEYwYSgv-2n62mwiQCGBDGAzMtMOY_1PJY6kPzvpmUe1DdP6-WUkxoxgnuFhgG6L5cw8r_xO4IILBj4rC5-r0qzxHGC4T__3C39mb3W_rDRxMM4dr18X0f3O7uRcRHJqhbaGvm-SAH3VwY--DOhCTf8pxwYw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>The Total Electronic Band Structure Energy for 29 Elements</title><source>JSTOR Mathematics & Statistics</source><source>Jstor Complete Legacy</source><creator>Animalu, A. O. E.</creator><creatorcontrib>Animalu, A. O. E.</creatorcontrib><description>The total electronic band structure energy is calculated for 29 elements by the method of the screened model potential of Heine & Abarenkov (1964). The division of the total energy of a metal into free electron, band structure, and electrostatic parts follows the method initiated by Harrison (1963) for the calculation of atomic properties. By drawing an analogy with the procedure introduced by Cochran (1963) for the experimental determination of the electronic contribution to phonon spectra of metals, we arrive at a more convenient expression for the total band structure energy in a form applicable to the determination of atomic properties, phonon spectra, general interatomic forces, and possibly liquid metal properties. Numerical results are compared with those derived from experiment and from the o. p. w. pseudopotential method.</description><identifier>ISSN: 1364-5021</identifier><identifier>ISSN: 0080-4630</identifier><identifier>EISSN: 1471-2946</identifier><identifier>EISSN: 2053-9169</identifier><identifier>DOI: 10.1098/rspa.1966.0213</identifier><language>eng</language><publisher>London: The Royal Society</publisher><subject>Atomic structure ; Damping ; Electronic structure ; Electrostatics ; Energy ; Ions ; Parametric models ; Phonons ; Pseudopotentials ; Sodium</subject><ispartof>Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences, 1966-10, Vol.294 (1438), p.376-392</ispartof><rights>Scanned images copyright © 2017, Royal Society</rights><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c544t-65074a43e95afc2d76ce0387562b94b5b67c40d900d40e785a255cfa4553253e3</citedby><cites>FETCH-LOGICAL-c544t-65074a43e95afc2d76ce0387562b94b5b67c40d900d40e785a255cfa4553253e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.jstor.org/stable/pdf/2415411$$EPDF$$P50$$Gjstor$$H</linktopdf><linktohtml>$$Uhttps://www.jstor.org/stable/2415411$$EHTML$$P50$$Gjstor$$H</linktohtml><link.rule.ids>314,777,781,800,829,27905,27906,57998,58002,58231,58235</link.rule.ids></links><search><creatorcontrib>Animalu, A. O. E.</creatorcontrib><title>The Total Electronic Band Structure Energy for 29 Elements</title><title>Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences</title><addtitle>Proc. R. Soc. Lond. A</addtitle><addtitle>Proc. R. Soc. Lond. A</addtitle><description>The total electronic band structure energy is calculated for 29 elements by the method of the screened model potential of Heine & Abarenkov (1964). The division of the total energy of a metal into free electron, band structure, and electrostatic parts follows the method initiated by Harrison (1963) for the calculation of atomic properties. By drawing an analogy with the procedure introduced by Cochran (1963) for the experimental determination of the electronic contribution to phonon spectra of metals, we arrive at a more convenient expression for the total band structure energy in a form applicable to the determination of atomic properties, phonon spectra, general interatomic forces, and possibly liquid metal properties. Numerical results are compared with those derived from experiment and from the o. p. w. pseudopotential method.</description><subject>Atomic structure</subject><subject>Damping</subject><subject>Electronic structure</subject><subject>Electrostatics</subject><subject>Energy</subject><subject>Ions</subject><subject>Parametric models</subject><subject>Phonons</subject><subject>Pseudopotentials</subject><subject>Sodium</subject><issn>1364-5021</issn><issn>0080-4630</issn><issn>1471-2946</issn><issn>2053-9169</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1966</creationdate><recordtype>article</recordtype><recordid>eNp9Uctu1DAUjRBIlMKWFYv8QAY7fsVsUFsNBam0QAe2Vx7H6XhI48h2gPD1OElVaYRayZJtndc9dpa9xmiFkaze-tCrFZacr1CJyZPsCFOBi1JS_jSdCacFS8Dz7EUIe4SQZJU4yt5tdibfuKjafN0aHb3rrM5PVVfn19EPOg7e5OvO-Jsxb5zPSznxbk0Xw8vsWaPaYF7d7cfZ9w_rzdnH4uLq_NPZyUWhGaWx4AwJqigxkqlGl7Xg2iBSCcbLraRbtuVCU1RLhGqKjKiYKhnTjaKMkZIRQ46z1eKrvQvBmwZ6b2-VHwEjmJrD1Bym5jA1T4KwCLwb02BOWxNH2LvBd-kK366_nGBJql_paSympAJUEYwYSgv-2n62mwiQCGBDGAzMtMOY_1PJY6kPzvpmUe1DdP6-WUkxoxgnuFhgG6L5cw8r_xO4IILBj4rC5-r0qzxHGC4T__3C39mb3W_rDRxMM4dr18X0f3O7uRcRHJqhbaGvm-SAH3VwY--DOhCTf8pxwYw</recordid><startdate>19661004</startdate><enddate>19661004</enddate><creator>Animalu, A. O. E.</creator><general>The Royal Society</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19661004</creationdate><title>The Total Electronic Band Structure Energy for 29 Elements</title><author>Animalu, A. O. E.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c544t-65074a43e95afc2d76ce0387562b94b5b67c40d900d40e785a255cfa4553253e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1966</creationdate><topic>Atomic structure</topic><topic>Damping</topic><topic>Electronic structure</topic><topic>Electrostatics</topic><topic>Energy</topic><topic>Ions</topic><topic>Parametric models</topic><topic>Phonons</topic><topic>Pseudopotentials</topic><topic>Sodium</topic><toplevel>online_resources</toplevel><creatorcontrib>Animalu, A. O. E.</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><jtitle>Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Animalu, A. O. E.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The Total Electronic Band Structure Energy for 29 Elements</atitle><jtitle>Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences</jtitle><stitle>Proc. R. Soc. Lond. A</stitle><addtitle>Proc. R. Soc. Lond. A</addtitle><date>1966-10-04</date><risdate>1966</risdate><volume>294</volume><issue>1438</issue><spage>376</spage><epage>392</epage><pages>376-392</pages><issn>1364-5021</issn><issn>0080-4630</issn><eissn>1471-2946</eissn><eissn>2053-9169</eissn><abstract>The total electronic band structure energy is calculated for 29 elements by the method of the screened model potential of Heine & Abarenkov (1964). The division of the total energy of a metal into free electron, band structure, and electrostatic parts follows the method initiated by Harrison (1963) for the calculation of atomic properties. By drawing an analogy with the procedure introduced by Cochran (1963) for the experimental determination of the electronic contribution to phonon spectra of metals, we arrive at a more convenient expression for the total band structure energy in a form applicable to the determination of atomic properties, phonon spectra, general interatomic forces, and possibly liquid metal properties. Numerical results are compared with those derived from experiment and from the o. p. w. pseudopotential method.</abstract><cop>London</cop><pub>The Royal Society</pub><doi>10.1098/rspa.1966.0213</doi><tpages>17</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1364-5021 |
| ispartof | Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences, 1966-10, Vol.294 (1438), p.376-392 |
| issn | 1364-5021 0080-4630 1471-2946 2053-9169 |
| language | eng |
| recordid | cdi_istex_primary_ark_67375_V84_M8BQ9G01_N |
| source | JSTOR Mathematics & Statistics; Jstor Complete Legacy |
| subjects | Atomic structure Damping Electronic structure Electrostatics Energy Ions Parametric models Phonons Pseudopotentials Sodium |
| title | The Total Electronic Band Structure Energy for 29 Elements |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-20T19%3A06%3A09IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-jstor_istex&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=The%20Total%20Electronic%20Band%20Structure%20Energy%20for%2029%20Elements&rft.jtitle=Proceedings%20of%20the%20Royal%20Society%20of%20London.%20Series%20A,%20Mathematical%20and%20physical%20sciences&rft.au=Animalu,%20A.%20O.%20E.&rft.date=1966-10-04&rft.volume=294&rft.issue=1438&rft.spage=376&rft.epage=392&rft.pages=376-392&rft.issn=1364-5021&rft.eissn=1471-2946&rft_id=info:doi/10.1098/rspa.1966.0213&rft_dat=%3Cjstor_istex%3E2415411%3C/jstor_istex%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rft_jstor_id=2415411&rfr_iscdi=true |