A density functional study of the electronic properties of bismuth subcarbonate Bi₂O₂CO₃

Author

RESHAK, A. H^{1 2} ; ALAHMED, Z. A³ ; AULUCK, S^{4 5}
[1] New Technologies — Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic
[2] Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia
[3] Department of Physics and Astronomy, King Saud University, Riyadh 11451, Saudi Arabia
[4] Council of Scientific and Industrial Research — National Physical Laboratory Dr. K S Krishnan Marg, New Delhi 110012, India
[5] Department of Physics, Indian Institute Technology Delhi, Hauz Khas, New Delhi 110016, India

Source

Solid state sciences. 2014, Vol 38, pp 138-142, 5 p ; ref : 14 ref

ISSN

1293-2558

Scientific domain

Crystallography

Publisher

Elsevier Masson, Issy-les-Moulineaux

Publication country

France

Document type

Article

Language

English

Author keyword

Chemical bonding Density of states Electron charge density Electronic band structure

Keyword (fr)

Angle liaison Approximation gradient généralisé Bande conduction Bande interdite Bande valence Bismuth Calcul APW Charge électronique Densité charge Densité électron Densité état Diffraction RX Distribution charge électronique Distribution densité Donnée expérimentale Interaction échange Liaison chimique Liaison covalente Longueur liaison Masse effective Minimisation Méthode fonctionnelle densité Optimisation Position atomique Propriété symétrie Propriété électronique Semiconducteur Structure bande Structure électronique Zone Brillouin 6150A 7115A 7115M 7120

Keyword (en)

Bond angle Generalized gradient approximation Conduction bands Energy gap Valence bands Bismuth APW calculations Electron charge Charge density Electron density Density of states XRD Electron charge distribution Density distribution Experimental data Exchange interactions Chemical bonds Covalent bonds Bond lengths Effective mass Minimization Density functional method Optimization Atomic position Symmetry property Electronic properties Semiconductor materials Band structure Electronic structure Brillouin zones

Keyword (es)

Densidad estado Distribución carga electrónica Distribución densidad Posición atómica Propiedad simetría Propiedad electrónica

Classification

Pascal

001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60A Structure of solids and liquids; crystallography / 001B60A50 Crystalline state (including molecular motions in solids) / 001B60A50A Theory of crystal structure, crystal symmetry; calculations and modeling

Pascal

001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A15 Methods of electronic structure calculations

Pascal

001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A20 Electron density of states and band structure of crystalline solids

Discipline

Physics of condensed state : electronic structure, electrical, magnetic and optical properties Physics of condensed state : structure, mechanical and thermal properties

Origin

Inist-CNRS

Database

PASCAL

INIST identifier

29025772

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