First-principle vs experimental design of nanomaterials / Omar Mounkachi, Abdelilah Benyoussef and Mohamed Hamedoun.

Contributor(s):

Material type: Text

TextSeries: Nanotechnology science and technologyPublisher: Hauppauge, New York : Nova Science Publisher's, Inc., [2017]Description: 1 online resourceContent type:

text

Media type:

computer

Carrier type:

online resource

ISBN:

1536139858
9781536139853

Subject(s):

Genre/Form:

Electronic books.

Additional physical formats: Print version:: First-principle vs experimental design of nanomaterialsDDC classification:

620.1/15 23

LOC classification:

TA418.9.N35

Online resources:

Click here to access online

Contents:

A nanoparticules simulation study of the magnetic and magnetocaloric properties and the size effect of DyNi4Si / E. Salmani, M. Rouchdi, O. Mounkachi, A. Endichi, H. Ez-Zahraouy, N. Hassanain, A. Mzerd and A. Benyoussef, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others -- Band-gap engineering of SnO2 and nature of substrate effect (Ge, Si and SnO2) on the band gap of TiO2 ultra-thin films: a promising new nanomaterial for solar energy technologies and the photocatalytic / E. Salmani, M. Rouchdi, A. Endichi, O. Mounkachi, H. Ez-Zahraouy, N. Hassanain, A. Mzerd and A. Benyoussef, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others -- Composite Nd0.7Sr0.3MnO3: CuO materials for magnetic refrigeration applications / L.Fkhar, K. El Maalam, E. Salmani, A. Mahmoud, F. Boschini, M. Hamedoun, A. EL Kenz, A. Benyoussef, H. Ez-Zahraouy and O. Mounkachi, Materials-Nanomaterials Center, MAScIR Foundation, B.P., Rabat, Morocco, and others -- Computational study of intrinsic defects on electronic properties of pyrites FeS2: first-principles calculations / F. Goumrhar, E.Salmani, M. Lakhal, O. Mounkachi, K. El Maalam, M. Hamedoun, L. Bahmad, and A. Benyoussef, Laboratory of Physics of High Energy, Modeling & Simulations (LPHE-MS), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B. P., Rabat, Morocco, and others -- Deposition period effect on physical properties of Cu2CdSnS4 thin films and influence of Mg concentration on physical properties of sprayed mg-doped SnO2 thin films: experimental and ab-initio study / M. Rouchdi, E. Salmani, O.Mounkachi, H. Ez-Zahraouy, N. Hassanain, and A. Mzerd, Équipe des Semi-Conducteurs et Technologie Des Capteur D'environnement STCE- Centre de Recherche en Énergie- Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others -- Enhancement of superparamagnetic properties in Sn-doped nanocrystlline cobalt ferrite / L. Fkhar, B. Abraime, E. Salmani, K. El Maalam, M. Hamedoun, M. Ait Ali, H. Ez-Zahraouy, A. Benyoussef and O. Mounkachi, Materials-Nanomaterials Center, MAScIR Foundation, B.P., Rabat, Morocco, and others -- Strain effect on the green and red emissions of ZnO:Zr thin films deposited by spray pyrolysis / H. Cherrad, K. Bahedi, M. Addou, M. El Jouad, E. Salmani, M. Rouchdi, O. Mounkachi, H. Ez-Zahraouy, N. Hassanain, and A. Mzerd, Laboratoire Optoélectronique et Physico-chimie des Matériaux, Unité de Recherche Associée au CNRST-URAC-14, Université Ibn Tofail, Faculté des Sciences, B.P., Kenitra, Morocco, and others -- The provenance of the giant magnetocaloric effect in multiferroic RMn2O5 single crystals: first-principles calculations / H. Bouhani, A. Endichi, H. Zaari, E. Salmani, H. Ez-Zahraouy, A. Benyoussef, M. Hamedoun, M. Balli, A. El Kenz and O. Mounkachi, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others -- Theoretical prediction of physical properties of phosphorene and phosphorene nanoribbons / A. Sibari, O. Mounkachi, M. Lakhal, M.Hamedoun, A. Marjaoui, A. Benyoussef, Laboratoire de la Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University, Faculty of Sciences, B.P., Rabat, Morocco, and others.

Summary: "The first-principle approach is designed for the interpretation of the experimental observations and prediction of properties for new nanomaterials. The understanding of physical phenomena requires a description at the atomic scale where size and geometric organization play important roles. The major challenge is to model systems as close as possible to those developed in the laboratory. The complexity both in terms of the geometric structure and chemical composition that comprise the modeling of such systems requires an entire panel of approaches ranging from semi-empirical methods to ab initio methods. At the atomic scale, the elementary bricks of the buildings are atoms. The cohesion and dynamics of these buildings are the result of interactions between these atoms. Two major classes of modeling techniques for these buildings can be distinguished: Electronic structure calculations and molecular simulation methods. Molecular simulation methods are limited in their application since they cannot be used to model properties that depend on the electronic structure. As part of the electronic structure calculations, the building is described by the notion of wave function. One of the fundamental tasks of quantum physics is to solve a differential equation according to the electronic, nuclear and spin coordinates via the Schrödinger equation. The resolution of this equation in analytical form is impossible, except in the case of hydrogenites. Different numerical resolution methods have been developed based on a series of simplifications and successive approximation techniques. Once solved, this equation gives the total energy of the system, the associated wave function, and the energies of the electronic states"-- Provided by publisher.

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"The first-principle approach is designed for the interpretation of the experimental observations and prediction of properties for new nanomaterials. The understanding of physical phenomena requires a description at the atomic scale where size and geometric organization play important roles. The major challenge is to model systems as close as possible to those developed in the laboratory. The complexity both in terms of the geometric structure and chemical composition that comprise the modeling of such systems requires an entire panel of approaches ranging from semi-empirical methods to ab initio methods. At the atomic scale, the elementary bricks of the buildings are atoms. The cohesion and dynamics of these buildings are the result of interactions between these atoms. Two major classes of modeling techniques for these buildings can be distinguished: Electronic structure calculations and molecular simulation methods. Molecular simulation methods are limited in their application since they cannot be used to model properties that depend on the electronic structure. As part of the electronic structure calculations, the building is described by the notion of wave function. One of the fundamental tasks of quantum physics is to solve a differential equation according to the electronic, nuclear and spin coordinates via the Schrödinger equation. The resolution of this equation in analytical form is impossible, except in the case of hydrogenites. Different numerical resolution methods have been developed based on a series of simplifications and successive approximation techniques. Once solved, this equation gives the total energy of the system, the associated wave function, and the energies of the electronic states"-- Provided by publisher.

Includes index.

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