• Ti vacancies on the (001) surf...

Treffer: Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy : A combined experimental and theoretical study

Title:
Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy : A combined experimental and theoretical study
Authors:
AMZALLAG, Emilie, MARTINEZ, Hervé, BARAILLE, Isabelle, RERAT, Michel, LOUDET, Michel, GONBEAU, Danielle
Source:
Solid state sciences. 9(7):594-599
Publisher Information:
Paris: Elsevier, 2007.
Publication Year:
2007
Physical Description:
print, 22 ref
Original Material:
INIST-CNRS
Subject Terms:
Inorganic chemistry, Chimie minérale, Crystallography, Cristallographie cristallogenèse, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Etat condense: structure, proprietes mecaniques et thermiques, Condensed matter: structure, mechanical and thermal properties, Structure des liquides et des solides; cristallographie, Structure of solids and liquids; crystallography, Structure de solides cristallins particuliers, Structure of specific crystalline solids, Composés minéraux, Inorganic compounds, Défauts et impuretés dans les cristaux; microstructure, Defects and impurities in crystals; microstructure, Défauts ponctuels (lacunes, interstitiels, centres colorés, etc.) et agrégats de défauts, Point defects (vacancies, interstitials, color centers, etc.) and defect clusters, Etat condense: structure electronique, proprietes electriques, magnetiques et optiques, Condensed matter: electronic structure, electrical, magnetic, and optical properties, Etats électroniques, Electron states, Méthodes de calcul de structure électronique, Methods of electronic structure calculations, Calcul ab initio, Ab initio calculations, Densité état électron, Electronic density of states, Défaut surface, Surface defect, Defecto superficie, Etat électronique, Electron state, Estado electrónico, Etude expérimentale, Experimental study, Etude théorique, Theoretical study, Lacune, Vacancies, Microscopie tunnel balayage, Scanning tunneling microscopy, Modèle géométrique, Geometrical model, Modelo geométrico, Méthode LCAO, LCAO method, Méthode fonctionnelle densité, Density functional method, Niveau Fermi, Fermi level, Propriété électronique, Electronic properties, Propiedad electrónica, Site cristallographique, Crystallographic site, Sitio cristalográfico, Soufre, Sulfur, Structure cristalline, Crystal structure, Structure électronique, Electronic structure, Titane, Titanium, Ultravide, Ultrahigh vacuum, 6166F, 6172J, 7115M, S, Ti, TiS2, Ab initio, Density functional calculations, Disulfur titanium, Scanning tunneling microscopy (STM), Vacancy
Document Type:
Konferenz Conference Paper
File Description:
text
Language:
English
Author Affiliations:
Université de Pau et des Pays de l'Adour, IPREM -ECP/CNRS UMR5254, Hélioparc Pau Pyrénées, 2 av. Pierre Angot, 64053 Pau, France
ISSN:
1293-2558
Access URL:
http://pascal-francis.inist.fr/vibad/index.php?action=search&terms=18986868
Rights:
Copyright 2007 INIST-CNRS
CC BY 4.0
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
Notes:
Physics of condensed state: electronic structure, electrical, magnetic and optical properties

Physics of condensed state: structure, mechanical and thermal properties
Accession Number:
edscal.18986868
Database:
PASCAL Archive

Weitere Informationen

Various defects - either bright or dark triangular defects - are observed on the titanium disulfide surface (001) by ultra high vacuum scanning tunneling microscopy. The experimental interpretations of the images available in the literature suggest that a fraction of Ti atoms could be displaced from the octahedral site they occupied to vacant sites of the crystal structure, leading to more or less correlated defects. In this paper, we have performed ab initio periodic LCAO-B3LYP calculations on a (5 x 5) biperiodic supercell to model the electronic and geometrical involvements of Ti vacancies and to generate the theoretical STM images within the Tersoff-Hamann approximation. The relaxed structure of the Ti vacancy shows an inward movement of the neighboring sulfur atoms at the surface. However, the occupied vacancy electronic states at the Fermi level are mainly developed on the atomic orbitals of the first S neighbors at the surface, leading to bright triangular zones on the simulated image.