A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

A systematic study of the bulk and surface geometrical and electronic properties of a series of transition-metalcarbides (TMC with TM=Ti, V, Zr, Nb, Mo, Hf, Ta, and W) by first-principles methods is presented. It is shown that in these materials the chemical bonding is strongly covalent, the cohesiv...

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Authors: Viñes Solana, Francesc, Sousa Romero, Carmen, Liu, Ping, Rodríguez, José A., Illas i Riera, Francesc
Format: article
Status:Published version
Publication Date:2005
Country:España
Institution:Universidad de Barcelona
Repository:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/150679
Online Access:https://hdl.handle.net/2445/150679
Access Level:Open access
Keyword:Carburs
Teoria del funcional de densitat
Estructura electrònica
Conductivitat elèctrica
Carbides
Density functionals
Electronic structure
Electric conductivity
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spelling A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbidesViñes Solana, FrancescSousa Romero, CarmenLiu, PingRodríguez, José A.Illas i Riera, FrancescCarbursTeoria del funcional de densitatEstructura electrònicaConductivitat elèctricaCarbidesDensity functionalsElectronic structureElectric conductivityA systematic study of the bulk and surface geometrical and electronic properties of a series of transition-metalcarbides (TMC with TM=Ti, V, Zr, Nb, Mo, Hf, Ta, and W) by first-principles methods is presented. It is shown that in these materials the chemical bonding is strongly covalent, the cohesive energies being directly related to the bonding-antibonding gap although the shift of the center of the C(2s) band related peak in the density of states with respect to diamond indicates that some metal to carbon charge transfer does also take place. The (001) face of these metalcarbides exhibits a noticeable surface rumpling which grows along the series. It is shown that neglecting surface relaxation results in very large errors on the surface energy and work function. The surface formation induces a significant shift of electronic energy levels with respect to the corresponding values in the bulk. The extent and nature of the shift can be understood from simple bonding-antibonding arguments and is enhanced by the structural rippling of this surface.American Institute of Physics2005info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/150679Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.1063/1.1888370Journal of Chemical Physics, 2005, vol. 122, num. 17, p. 174709-1-174709-1https://doi.org/10.1063/1.1888370(c) American Institute of Physics , 2005info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1506792026-05-27T06:46:51Z
dc.title.none.fl_str_mv A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
title A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
spellingShingle A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
Viñes Solana, Francesc
Carburs
Teoria del funcional de densitat
Estructura electrònica
Conductivitat elèctrica
Carbides
Density functionals
Electronic structure
Electric conductivity
title_short A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
title_full A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
title_fullStr A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
title_full_unstemmed A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
title_sort A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
dc.creator.none.fl_str_mv Viñes Solana, Francesc
Sousa Romero, Carmen
Liu, Ping
Rodríguez, José A.
Illas i Riera, Francesc
author Viñes Solana, Francesc
author_facet Viñes Solana, Francesc
Sousa Romero, Carmen
Liu, Ping
Rodríguez, José A.
Illas i Riera, Francesc
author_role author
author2 Sousa Romero, Carmen
Liu, Ping
Rodríguez, José A.
Illas i Riera, Francesc
author2_role author
author
author
author
dc.subject.none.fl_str_mv Carburs
Teoria del funcional de densitat
Estructura electrònica
Conductivitat elèctrica
Carbides
Density functionals
Electronic structure
Electric conductivity
topic Carburs
Teoria del funcional de densitat
Estructura electrònica
Conductivitat elèctrica
Carbides
Density functionals
Electronic structure
Electric conductivity
description A systematic study of the bulk and surface geometrical and electronic properties of a series of transition-metalcarbides (TMC with TM=Ti, V, Zr, Nb, Mo, Hf, Ta, and W) by first-principles methods is presented. It is shown that in these materials the chemical bonding is strongly covalent, the cohesive energies being directly related to the bonding-antibonding gap although the shift of the center of the C(2s) band related peak in the density of states with respect to diamond indicates that some metal to carbon charge transfer does also take place. The (001) face of these metalcarbides exhibits a noticeable surface rumpling which grows along the series. It is shown that neglecting surface relaxation results in very large errors on the surface energy and work function. The surface formation induces a significant shift of electronic energy levels with respect to the corresponding values in the bulk. The extent and nature of the shift can be understood from simple bonding-antibonding arguments and is enhanced by the structural rippling of this surface.
publishDate 2005
dc.date.none.fl_str_mv 2005
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/150679
url https://hdl.handle.net/2445/150679
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1063/1.1888370
Journal of Chemical Physics, 2005, vol. 122, num. 17, p. 174709-1-174709-1
https://doi.org/10.1063/1.1888370
dc.rights.none.fl_str_mv (c) American Institute of Physics , 2005
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Institute of Physics , 2005
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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