File Download
There are no files associated with this item.
Links for fulltext
(May Require Subscription)
- Publisher Website: 10.1103/PhysRevB.82.184104
- Scopus: eid_2-s2.0-78649674919
- WOS: WOS:000283995400002
- Find via
Supplementary
- Citations:
- Appears in Collections:
Article: Theoretical analysis of structural stability of TM5 Si 3 transition metal silicides
Title | Theoretical analysis of structural stability of TM5 Si 3 transition metal silicides |
---|---|
Authors | |
Issue Date | 2010 |
Publisher | American 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, article no. 184104 How to Cite? |
Abstract | A 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 Identifier | http://hdl.handle.net/10722/242568 |
ISSN | 2014 Impact Factor: 3.736 |
ISI Accession Number ID |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Chen, Y | - |
dc.contributor.author | Kolmogorov, AN | - |
dc.contributor.author | Pettifor, DG | - |
dc.contributor.author | Shang, JX | - |
dc.contributor.author | Zhang, Y | - |
dc.date.accessioned | 2017-07-28T06:11:31Z | - |
dc.date.available | 2017-07-28T06:11:31Z | - |
dc.date.issued | 2010 | - |
dc.identifier.citation | Physical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 18, article no. 184104 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/10722/242568 | - |
dc.description.abstract | A 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.language | eng | - |
dc.publisher | American Physical Society. The Journal's web site is located at http://prb.aps.org/ | - |
dc.relation.ispartof | Physical Review B (Condensed Matter and Materials Physics) | - |
dc.title | Theoretical analysis of structural stability of TM5 Si 3 transition metal silicides | - |
dc.type | Article | - |
dc.identifier.email | Chen, Y: yuechen@hku.hk | - |
dc.identifier.authority | Chen, Y=rp01925 | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1103/PhysRevB.82.184104 | - |
dc.identifier.scopus | eid_2-s2.0-78649674919 | - |
dc.identifier.volume | 82 | - |
dc.identifier.issue | 18 | - |
dc.identifier.spage | article no. 184104 | - |
dc.identifier.epage | article no. 184104 | - |
dc.identifier.isi | WOS:000283995400002 | - |
dc.publisher.place | United States | - |
dc.identifier.issnl | 1098-0121 | - |