Cohesive properties of crystalline solids by the generalized gradient approximation
The cohesive properties of Al, C, and Si are calculated using the generalized gradient approximation (GGA) of Perdew and co-workers. Results of numerical tests of atomic total energies and ionization energies are also presented. Cohesive energies calculated with the GGA agree much better with experi...
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| Veröffentlicht in: | Physical review. B, Condensed matter Condensed matter, 1990-11, Vol.42 (15), p.9357-9364 |
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| container_end_page | 9364 |
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| container_issue | 15 |
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| container_title | Physical review. B, Condensed matter |
| container_volume | 42 |
| creator | KONG, X. J CHAN, C. T HO, K. M YE, Y. Y |
| description | The cohesive properties of Al, C, and Si are calculated using the generalized gradient approximation (GGA) of Perdew and co-workers. Results of numerical tests of atomic total energies and ionization energies are also presented. Cohesive energies calculated with the GGA agree much better with experimental values than results calculated with the local-density approximation, which usually overbinds. The improvement is mainly due to the better error-cancellation property of GGA. |
| doi_str_mv | 10.1103/PhysRevB.42.9357 |
| format | Article |
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Y</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c395t-cf1193d4ae632fb6247803ce53f97782028fbe45ae2774fe89196ef37cabd41f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1990</creationdate><topic>360104 - Metals & Alloys- Physical Properties</topic><topic>656002 - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-)</topic><topic>ALUMINIUM</topic><topic>Applied sciences</topic><topic>BINDING ENERGY</topic><topic>CARBON</topic><topic>CHARGE DENSITY</topic><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>CORRELATIONS</topic><topic>Crystal binding; cohesive energy</topic><topic>Crystalline state (including molecular motions in solids)</topic><topic>CRYSTALS</topic><topic>ELECTRON CORRELATION</topic><topic>ELECTRONIC STRUCTURE</topic><topic>ELEMENTS</topic><topic>ENERGY</topic><topic>ENERGY LEVELS</topic><topic>Exact sciences and technology</topic><topic>EXCHANGE INTERACTIONS</topic><topic>GROUND STATES</topic><topic>INTERACTIONS</topic><topic>IONIZATION</topic><topic>MATERIALS SCIENCE</topic><topic>METALS</topic><topic>Metals. Metallurgy</topic><topic>NONMETALS</topic><topic>Physics</topic><topic>SEMIMETALS</topic><topic>SILICON</topic><topic>Structure of solids and liquids; crystallography</topic><toplevel>online_resources</toplevel><creatorcontrib>KONG, X. J</creatorcontrib><creatorcontrib>CHAN, C. T</creatorcontrib><creatorcontrib>HO, K. M</creatorcontrib><creatorcontrib>YE, Y. Y</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>Physical review. B, Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>KONG, X. J</au><au>CHAN, C. T</au><au>HO, K. M</au><au>YE, Y. Y</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Cohesive properties of crystalline solids by the generalized gradient approximation</atitle><jtitle>Physical review. B, Condensed matter</jtitle><addtitle>Phys Rev B Condens Matter</addtitle><date>1990-11-15</date><risdate>1990</risdate><volume>42</volume><issue>15</issue><spage>9357</spage><epage>9364</epage><pages>9357-9364</pages><issn>0163-1829</issn><eissn>1095-3795</eissn><coden>PRBMDO</coden><abstract>The cohesive properties of Al, C, and Si are calculated using the generalized gradient approximation (GGA) of Perdew and co-workers. Results of numerical tests of atomic total energies and ionization energies are also presented. Cohesive energies calculated with the GGA agree much better with experimental values than results calculated with the local-density approximation, which usually overbinds. The improvement is mainly due to the better error-cancellation property of GGA.</abstract><cop>Woodbury, NY</cop><pub>American Physical Society</pub><pmid>9995174</pmid><doi>10.1103/PhysRevB.42.9357</doi><tpages>8</tpages><oa>free_for_read</oa></addata></record> |
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| identifier | ISSN: 0163-1829 |
| ispartof | Physical review. B, Condensed matter, 1990-11, Vol.42 (15), p.9357-9364 |
| issn | 0163-1829 1095-3795 |
| language | eng |
| recordid | cdi_osti_scitechconnect_6039623 |
| source | American Physical Society Journals |
| subjects | 360104 - Metals & Alloys- Physical Properties 656002 - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-) ALUMINIUM Applied sciences BINDING ENERGY CARBON CHARGE DENSITY CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY Condensed matter: structure, mechanical and thermal properties CORRELATIONS Crystal binding cohesive energy Crystalline state (including molecular motions in solids) CRYSTALS ELECTRON CORRELATION ELECTRONIC STRUCTURE ELEMENTS ENERGY ENERGY LEVELS Exact sciences and technology EXCHANGE INTERACTIONS GROUND STATES INTERACTIONS IONIZATION MATERIALS SCIENCE METALS Metals. Metallurgy NONMETALS Physics SEMIMETALS SILICON Structure of solids and liquids crystallography |
| title | Cohesive properties of crystalline solids by the generalized gradient approximation |
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