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Article: Theoretical analysis of structural stability of TM5 Si 3 transition metal silicides

TitleTheoretical analysis of structural stability of TM5 Si 3 transition metal silicides
Authors
Issue Date2010
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 18, p. Article no.184104 How to Cite?
AbstractA combination of electronic-structure calculations from density-functional theory (DFT) through a tight-binding (TB) model to analytic bond-order potentials (BOPs) has been used to investigate the structural trend of the TM5 Si3 compounds across the early transition metals (TM). First of all, the formation energies of TM5 Si3, whose ground states adopt the competing D 88, D 8l, or D 8 m structure types, have been calculated by using DFT (TM is Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, or W). In agreement with experiments the DFT results predict the observed D 88 →D 8m structural trend across the 3d series and the D 88 →D 8l →D 8m trend across the 4d and 5d series. A p-d canonical TB model is then shown to reproduce these trends, thereby providing a valid basis for the application of BOP theory. By performing a moment analysis within the BOP formalism, we conclude that up to the fifth moment of the density of states is required to explain the structural trend across the 3d series whereas up to the ninth moment is required for the 4d and 5d series.
Persistent Identifierhttp://hdl.handle.net/10722/242568
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933

 

DC FieldValueLanguage
dc.contributor.authorChen, Y-
dc.contributor.authorKolmogorov, AN-
dc.contributor.authorPettifor, DG-
dc.contributor.authorShang, JX-
dc.contributor.authorZhang, Y-
dc.date.accessioned2017-07-28T06:11:31Z-
dc.date.available2017-07-28T06:11:31Z-
dc.date.issued2010-
dc.identifier.citationPhysical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 18, p. Article no.184104-
dc.identifier.issn1098-0121-
dc.identifier.urihttp://hdl.handle.net/10722/242568-
dc.description.abstractA combination of electronic-structure calculations from density-functional theory (DFT) through a tight-binding (TB) model to analytic bond-order potentials (BOPs) has been used to investigate the structural trend of the TM5 Si3 compounds across the early transition metals (TM). First of all, the formation energies of TM5 Si3, whose ground states adopt the competing D 88, D 8l, or D 8 m structure types, have been calculated by using DFT (TM is Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, or W). In agreement with experiments the DFT results predict the observed D 88 →D 8m structural trend across the 3d series and the D 88 →D 8l →D 8m trend across the 4d and 5d series. A p-d canonical TB model is then shown to reproduce these trends, thereby providing a valid basis for the application of BOP theory. By performing a moment analysis within the BOP formalism, we conclude that up to the fifth moment of the density of states is required to explain the structural trend across the 3d series whereas up to the ninth moment is required for the 4d and 5d series.-
dc.languageeng-
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/-
dc.relation.ispartofPhysical Review B (Condensed Matter and Materials Physics)-
dc.rightsPhysical Review B (Condensed Matter and Materials Physics). Copyright © American Physical Society.-
dc.titleTheoretical analysis of structural stability of TM5 Si 3 transition metal silicides-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1103/PhysRevB.82.184104-
dc.identifier.scopuseid_2-s2.0-78649674919-
dc.identifier.volume82-
dc.identifier.issue18-
dc.identifier.spageArticle no.184104-
dc.identifier.epageArticle no.184104-
dc.publisher.placeUnited States-

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