Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/150679
Title: A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
Author: Viñes Solana, Francesc
Sousa Romero, Carmen
Liu, P.
Rodriguez, J. A.
Illas i Riera, Francesc
Keywords: Carburs
Teoria del funcional de densitat
Estructura electrònica
Conductivitat elèctrica
Carbides
Density functionals
Electronic structure
Electric conductivity
Issue Date: 5-May-2005
Publisher: American Institute of Physics
Abstract: 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.
Note: Reproducció del document publicat a: https://doi.org/10.1063/1.1888370
It is part of: Journal of Chemical Physics, 2005, vol. 122, num. 17, p. 174709-1-174709-1
URI: http://hdl.handle.net/2445/150679
Related resource: https://doi.org/10.1063/1.1888370
ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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