Atomic Scale Calculations of structure in materials
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Published: 1990
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Published: 1990
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DOWNLOAD EBOOKAuthor: M.S. Daw
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Total Pages: 0
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Published: 1990
Total Pages: 358
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DOWNLOAD EBOOKAuthor: Murray S. Daw
Publisher: Mrs Proceedings
Published: 1990-09-28
Total Pages: 392
ISBN-13:
DOWNLOAD EBOOKThe MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners.
Author: J. Tersoff
Publisher:
Published: 1989
Total Pages: 506
ISBN-13:
DOWNLOAD EBOOKMethods. Electronic structure. Structural properties and phonons. Point and line defects. Interfaces and surfaces.
Author: P鈋ter·De鈇k
Publisher: John Wiley & Sons
Published: 2000
Total Pages: 742
ISBN-13: 9783527402908
DOWNLOAD EBOOKPeter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Author: Carlo Massobrio
Publisher: Springer Science & Business Media
Published: 2010-02-05
Total Pages: 382
ISBN-13: 3642046495
DOWNLOAD EBOOKThe book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.
Author: Tao Liang
Publisher:
Published: 2005
Total Pages:
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DOWNLOAD EBOOKAbstract: With the tremendous increase in computational power over the last two decades as well as the continuous shrinkage of Si-based Metal Oxide Semiconductor Field Effect Transistors (MOSFET), quantum mechanically based ab initio methods become an indispensable tools in nano-scale device engineering. The following atomistic simulations, including ab initio, nudged elastic band (NEB) and kinetic Monte Carlo methods, have been presented in this work. Using VASP, an ab initio simulation package, we calculated B segregation energy at different atomic sites in perfect and defected Si/SiO2 interfaces and arsenic segregation energy in Si/LaAlO3 structures. With the presence of O vacancies and H in B doped systems, the predicted segregation energy is 0.85 eV for neutral systems and 1.12 eV for negatively charged systems, which is consistent with experimental measurements (0.51 to 1.47 eV). Focussing on the La deficient Si/LaAlO3 interfacial structure, we find that the arsenic prefers energetically not to segregate into LaAlO3 nor does it pile up in front of the interface. In combation of atomic-resolution Z-contrast imaging and electron energy loss spectroscopy (EELS), we theorectically calculated the band structure and EELS of a Ge/SiO2 interface. we actually found a chemically abrupt Ge/SiO2 interface, which has never been reported before and which is quite desirable for applications. Furthermore, we formulated a kinetic Monte Carlo model to simulate the oxidation process of Ge ion-implanted Si, which explained the formation of abrupt Ge/SiO2 interface. Using nudged elastic band (NEB) method, we systematically calculate the vacancy formation, diffusion activation energy and pre-exponential diffusion factor at pure and Cu doped Al grain boundaries. Though grain boundary diffusion is still much faster than that of bulk, adding small amounts of Cu can dramatically improve the electromigration reliability of Al interconnects. A comparison of the vacancy formation energy at Al, Al(Cu) and strained Al grain boundaries, in which all the Al atoms keep their positions as they are in the Al(Cu) structure, highly indicates that the increase of the vacancy formation energy at the Al(Cu) grain boundary is a combined result of electronic and strain effects from the impurity-atom segregation to the grain boundaries.
Author: Audrius Alkauskas
Publisher: John Wiley & Sons
Published: 2011-05-16
Total Pages: 374
ISBN-13: 3527638539
DOWNLOAD EBOOKThis book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.
Author: Weronika Walkosz
Publisher: Springer Science & Business Media
Published: 2011-04-06
Total Pages: 114
ISBN-13: 1441978178
DOWNLOAD EBOOKThis thesis presents results from a combined atomic-resolution Z-contrast and annular bright-field imaging and electron energy loss spectroscopy in the Scanning Transmission Electron Microscopy, as well as first principles studies of the interfaces between crystalline β−Si3N4 and amorphous (i) CeO2-x as well as (ii) SiO2 intergranular film (IGF). These interfaces are of a great fundamental and technological interest because they play an important role in the microstructural evolution and mechanical properties of Si3N4 ceramics used in many high temperature and pressure applications. The main contribution of this work is its detailed description of the bonding characteristics of light atoms, in particular oxygen and nitrogen, at these interfaces, which has not been achieved before. The atomic-scale information on the arrangement of both light and heavy atoms is critical for realistic modeling of interface properties, such as interface strength and ion transport, and will facilitate increased control over the performance of ceramic and semiconductor materials for a wide-range of applications.