Download or read book Planewaves Pseudopotentials and the LAPW Method written by David J. Singh and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 121 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade the world's technological and industrial base has become increasingly dependent on advanced materials. There is every indication that this trend will accelerate and that progress in many areas will increasingly depend on the development of new materials and processing techniques. A second and equally significant trend is the continuing ascent of the information technologies, which now touch almost every aspect of life in some way. In this environment it is natural that there is a strong interest in using numerical modeling in materials science. With its extreme accuracy and reasonable computational efficiency, the linearized augmented plane wave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged. Planewaves, Pseudopotentials and the LAPW Method presents a thorough and self-contained exposition of the LAPW method, making this powerful technique more accessible to researchers and students who have some familiarity with local density approximation calculations. Theory is discussed, but the emphasis is on how practical implementation proceeds. In addition, the author suggests future directions for adapting the LAPW method to simulations of complex materials requiring large unit cells. He does this by elucidating the connections between the LAPW method and planewave pseudopotential approaches and by showing how Car--Parrinello type algorithms can be adapted to the LAPW method. Planewaves, Pseudopotentials and the LAPW Method is a valuable resource for researchers already involved in electronic structure calculations, as well as for newcomers seeking quick mastery of the LAPW technique.

Download or read book Ab Initio Calculations of Spin wave Excitation Spectra from Time dependent Density functional Theory written by Manfred Niesert and published by Forschungszentrum Jülich. This book was released on 2012 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Theoretical Modeling of Inorganic Nanostructures written by R.A. Evarestov and published by Springer. This book was released on 2015-01-23 with total page 678 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowires (obtained from 3D lattice by its sectioning along the crystalline planes parallel to the chosen direction of translation). Quantum chemistry ab-initio methods applied for LCAO calculations on electronic and vibrational properties of 1D nanostructures are thoroughly described. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.

Download or read book Electronic Structure written by and published by Elsevier. This book was released on 2000-07-19 with total page 1071 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is the second volume in the Handbook of Surface Science series and deals with aspects of the electronic structure of surfaces as investigated by means of the experimental and theoretical methods of physics. The importance of understanding surface phenomena stems from the fact that for many physical and chemical phenomena, the surface plays a key role: in electronic, magnetic, and optical devices, in heterogenous catalysis, in epitaxial growth, and the application of protective coatings, for example. Therefore a better understanding and, ultimately, a predictive description of surface and interface properties is vital for the progress of modern technology. An investigation of surface electronic structure is also central to our understanding of all aspects of surfaces from a fundamental point of view. The chapters presented here review the goals achieved in the field and map out the challenges ahead, both in experiment and theory.

Download or read book Physics Briefs written by and published by . This book was released on 1993 with total page 1206 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Proceedings of the Symposium on Compatability of Biomedical Implants written by Paul Kovacs and published by The Electrochemical Society. This book was released on 1994 with total page 430 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Relativistic Theory of Atoms and Molecules III written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understanding the properties of heavier atoms and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the only available bibliography on related calculations. In Volume III, 3792 new references covering 1993-1999 are added to the database. The material is characterized by an analysis of the respective papers. The volume gives the user a comprehensive bibliography on relativistic atomic and molecular calculations, including studies on the Dirac equation and related solid-state work.

Download or read book Transformations Selected Works of G B Olson on Materials Microstrucutre and Design written by C.E. Campbell and published by ASM International. This book was released on 2017-10-01 with total page 569 pages. Available in PDF, EPUB and Kindle. Book excerpt: ASM International and The Minerals, Metals and Materials Society (TMS) have collaborated to present a collection of the selected works of Dr. Greg B. Olson in honor of his 70th birthday in 2017. This collection highlights his influential contributions to the understanding of martensite transformations and the development and application of a systems design approach to materials. Part I: Martensite, with an Introduction by Sir Harry Bhadeshia, emphasizes Dr. Olson's work to develop a dislocation theory for martensite transformations, to improve the understanding of the statistical nature of martensite nucleation, and to expand use of quantitative microscopy to characterize phase transformations. Part II: Materials Design, with an Introduction by Dr. Charles Kuehmann, focuses on the application of a systems design approach to materials and the development of integrated computational design curriculum for undergraduate education. Part II includes several examples of the systems design approach to a variety of applications. The papers chosen for this collection were selected by the editors with input from Dr. Olson.

Download or read book Quantum Chemistry of Nanotubes written by Pavel N. D'yachkov and published by CRC Press. This book was released on 2019-06-25 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a detailed and up-to-date overview of the linearized augmented cylindrical wave (LACW) technique for nanotubes and nanowires. The author presents the mathematical foundations together with numerous applications. Method for calculating the electronic structure of point impurities, which is based on a combination of the LACW and Green’s functions techniques, is presented. The book clearly demonstrates how the relativistic effects can be incorporated into LACW approach and how the spin-orbit coupling effects change the tubules band structure. Extensive illustrations of application to the inorganic nanotubes and nanowires make the book essential reading in this field above all.

Download or read book The Journal of the Korean Physical Society written by and published by . This book was released on 2006 with total page 768 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Progress in Nanoscale and Low Dimensional Materials and Devices written by Hilmi Ünlü and published by Springer Nature. This book was released on 2022-10-18 with total page 939 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes most recent progress in the properties, synthesis, characterization, modelling, and applications of nanomaterials and nanodevices. It begins with the review of the modelling of the structural, electronic and optical properties of low dimensional and nanoscale semiconductors, methodology of synthesis, and characterization of quantum dots and nanowires, with special attention towards Dirac materials, whose electrical conduction and sensing properties far exceed those of silicon-based materials, making them strong competitors. The contributed reviews presented in this book touch on broader issues associated with the environment, as well as energy production and storage, while highlighting important achievements in materials pertinent to the fields of biology and medicine, exhibiting an outstanding confluence of basic physical science with vital human endeavor. The subjects treated in this book are attractive to the broader readership of graduate and advanced undergraduate students in physics, chemistry, biology, and medicine, as well as in electrical, chemical, biological, and mechanical engineering. Seasoned researchers and experts from the semiconductor/device industry also greatly benefit from the book’s treatment of cutting-edge application studies.

Download or read book Journal of the Physical Society of Japan written by and published by . This book was released on 2016 with total page 1220 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Density Functional Theory of Atoms and Molecules written by Robert G. Parr and published by Oxford University Press. This book was released on 1989-04-13 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Download or read book Emergent Superconductivity in Low Dimensions written by Diane Ansermet and published by Springer. This book was released on 2018-11-19 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores the relationship between electronic correlations, dimensionality, inhomogeneities, and superconductivity in low-dimensional systems by studying single crystals of the quasi-one-dimensional Na2–δMo6Se6, composed of MoSe filaments weakly coupled by Na atoms and subject to intrinsic disorder (δ > 0). It shows that the Na2-δMo6Se6 displays strong electronic correlations in its normal state, whereas a superconducting ground state emerges from Anderson localized electrons. Two novel behaviors of the superconducting state are observed: first, a disorder induced enhancement of the superconducting transition temperature; second, a reentrant phase coherence with increasing temperature, magnetic field, and current. It also analyzes the intrinsic properties of Na2-δMo6Se6 are analyzed to offer a thorough understanding of these phenomena. The emergence of superconductivity in such low-dimensional systems provides a fruitful playground to explore electronic order and correlations.

Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.

Download or read book Intergranular and Interphase Boundaries in Materials written by Pavel Lejček and published by Scitec Publications. This book was released on 1999 with total page 844 pages. Available in PDF, EPUB and Kindle. Book excerpt: Continuing the scope of the preceding Conferences on Intergranular and Interphase Boundaries in Materials, the present conference focused on the atomic-level modeling of interfaces, the structural and chemical characterization of internal interfaces, on their thermodynamic, kinetic, mechanical, electrical, magnetic behavior and high-Tc superconductivity, and on the application of current knowledge to the design of polycrystalline materials having improved properties. Particular attention was paid to non-equilibrium segregation in irradiated materials.

Download or read book Fourth European Symposium on Martensitic Transformations written by and published by . This book was released on 1998 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: