Investigación all-electron de la estructura electrónica de sulfuros de actínidos XS (X=Th, Pu).
We investigate the electronic structure of NaCl-type sulfide actinides XS (X=Th, Pu) using the Tight Binding linearized muffin-tin orbital method in the methodology of the atomic sphere approximation at LSDA and GGS approximations under the density functionals theory (DFT). The optimal geometry of c...
| Publicado en: | Revista Cubana de Física Vol. 23; no. 1; pp. 39 - 45 |
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| Autores principales: | , |
| Formato: | Artículo |
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Universidad de La Habana
2006
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=lth&AN=43453612&site=ehost-live header: @attributes: shortDbName: lth uiTerm: 43453612 longDbName: MedicLatina uiTag: AN controlInfo: bkinfo: jinfo: jid: 02539268 UEW jtl: Revista Cubana de Física issn: 02539268 maglogo: N pubinfo: dt: 2006 vid: 23 iid: 1 pid: 21208 pub: Universidad de La Habana artinfo: ui: 43453612 ppf: 39 ppct: 6 formats: fmt: @attributes: type: P size: 352KB tig: atl: Investigación all-electron de la estructura electrónica de sulfuros de actínidos XS (X=Th, Pu). aug: au: Anota, E. Chigo Silva, J. F. Rivas affil: Facultad de Ingeniería Química, Av. San Claudio y Blvd. 18 Sur, Posgrado en Ciencias Químicas-Facultad de Ciencias Químicas, Blvd. 14 Sur 6301, Benemérita Universidad Autónoma de Puebla, C. P. 72570, Pue., México su: Electronic structure Sulfides Actinide elements Approximation theory Density functionals sug: subj: Electronic structure Sulfides Actinide elements Approximation theory Density functionals keyword: 31.15.Ew aproximación LMTO-ASA Sulfuros de actínidos 31.15.Ar ab: We investigate the electronic structure of NaCl-type sulfide actinides XS (X=Th, Pu) using the Tight Binding linearized muffin-tin orbital method in the methodology of the atomic sphere approximation at LSDA and GGS approximations under the density functionals theory (DFT). The optimal geometry of compounds was obtained first, and their band structures and total and partial densities of states and bulk modules were obtained too in the ferromagnetic state. Investigamos la estructura electrónica de sulfuros de actínidos XS (X=Th, Pu) tipo NaCl usando el método Tight Binding linearized muffin-tin orbital (TB-LMTO) bajo la aproximación de la esfera atómica (ASA) a nivel LSDA y GGS bajo la teoría de las funcionales de la densidad. Se obtienen sus geometrías optimas, posteriormente sus estructuras de bandas y densidad de estados (total y parcial), así como sus módulos de bulto en el estado ferromagnético. pubtype: Academic Journal doctype: Article src: R language: Spanish refInfo: copyright: @attributes: flag: Y custom: Copyright of Revista Cubana de Física is the property of Universidad de La Habana and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. item: Revista Cubana de Física holder: Universidad de La Habana dt: @attributes: year: 2006 holdings: @attributes: islocal: N |
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