Download or read book The Study of Effects of Strain on Band Gap of Perovskite Crystal using LDA and LDA U Method written by Upendra Adhikari and published by GRIN Verlag. This book was released on 2018-04-10 with total page 65 pages. Available in PDF, EPUB and Kindle. Book excerpt: Master's Thesis from the year 2017 in the subject Physics - Nuclear Physics, grade: 90, Tribhuvan University (Goldengate International College, Battisputali, Kathmandu), language: English, abstract: Calcium Titanate (CaTiO3) is a ceramic material having simple cubic crystal with perovskite structure. It is a diamagnetic colourless solid but appears coloured due to the presence of impurities. This materal can be used for semiconductor, laser, microwave, biochemical applications and photovoltanics. We have performed density functional theory (DFT) to study the optimized geometric structure, local density approximation (LDA) and local density approximation using Hubbard potential(U)(LDA+U) to study the effect of strain on the atomic displacement of Oxygen and Titanium atoms, band gap and partial density of states (PDOS). The band gap obtained during our present work is in close approximation with the experimental band gap indicating CaTiO3 is an insulator with indirect band gap.
Download or read book Chemical Abstracts written by and published by . This book was released on 2002 with total page 2730 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Hybrid Organic Inorganic Perovskites written by Aline Ferreira and published by John Wiley & Sons. This book was released on 2020-10-19 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hybrid organic-inorganic perovskites (HOIPs) have attracted substantial interest due to their chemical variability, structural diversity and favorable physical properties the past decade. This materials class encompasses other important families such as formates, azides, dicyanamides, cyanides and dicyanometallates. The book summarizes the chemical variability and structural diversity of all known hybrid organic-inorganic perovskites subclasses including halides, azides, formates, dicyanamides, cyanides and dicyanometallates. It also presents a comprehensive account of their intriguing physical properties, including photovoltaic, optoelectronic, dielectric, magnetic, ferroelectric, ferroelastic and multiferroic properties. Moreover, the current challenges and future opportunities in this exciting field are also been discussed. This timely book shows the readers a complete landscape of hybrid organic-inorganic pervoskites and associated multifuctionalities.
Download or read book Theoretical and Computational Methods in Mineral Physics written by Renata M. Wentzcovitch and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle
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 Correlated Electrons from Models to Materials written by Eva Pavarini and published by Forschungszentrum Jülich. This book was released on 2012 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Structure and Physical Properties of Solids written by Hugues Dreysse and published by Springer Science & Business Media. This book was released on 2000-04-14 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: A very comprehensive book, enabling the reader to understand the basic formalisms used in electronic structure determination and particularly the "Muffin Tin Orbitals" methods. The latest developments are presented, providing a very detailed description of the "Full Potential" schemes. This book will provide a real state of the art, since almost all of the contributions on formalism have not been, and will not be, published elsewhere. This book will become a standard reference volume. Moreover, applications in very active fields of today's research on magnetism are presented. A wide spectrum of such questions is covered by this book. For instance, the paper on interlayer exchange coupling should become a "classic", since there has been fantastic experimental activity for 10 years and this can be considered to be the "final" theoretical answer to this question. This work has never been presented in such a complete form.
Download or read book Halide Perovskites written by Tze-Chien Sum and published by John Wiley & Sons. This book was released on 2019-03-25 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Real insight from leading experts in the field into the causes of the unique photovoltaic performance of perovskite solar cells, describing the fundamentals of perovskite materials and device architectures. The authors cover materials research and development, device fabrication and engineering methodologies, as well as current knowledge extending beyond perovskite photovoltaics, such as the novel spin physics and multiferroic properties of this family of materials. Aimed at a better and clearer understanding of the latest developments in the hybrid perovskite field, this is a must-have for material scientists, chemists, physicists and engineers entering or already working in this booming field.
Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Download or read book Spectroscopy of Complex Oxide Interfaces written by Claudia Cancellieri and published by Springer. This book was released on 2018-04-09 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the most recent and compelling experimental results for complex oxide interfaces. The results of this book were obtained with the cutting-edge photoemission technique at highest energy resolution. Due to their fascinating properties for new-generation electronic devices and the challenge of investigating buried regions, the book chiefly focuses on complex oxide interfaces. The crucial feature of exploring buried interfaces is the use of soft X-ray angle-resolved photoemission spectroscopy (ARPES) operating on the energy range of a few hundred eV to increase the photoelectron mean free path, enabling the photons to penetrate through the top layers – in contrast to conventional ultraviolet (UV)-ARPES techniques. The results presented here, achieved by different research groups around the world, are summarized in a clearly structured way and discussed in comparison with other photoemission spectroscopy techniques and other oxide materials. They are complemented and supported by the most recent theoretical calculations as well as results of complementary experimental techniques including electron transport and inelastic resonant X-ray scattering.
Download or read book Computational Thermodynamics of Materials written by Zi-Kui Liu and published by Cambridge University Press. This book was released on 2016-06-30 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.
Download or read book Emergent Phenomena in Correlated Matter written by Eva Pavarini and published by Forschungszentrum Jülich. This book was released on 2013 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Two Dimensional Transition Metal Dichalcogenides written by Alexander V. Kolobov and published by Springer. This book was released on 2016-07-26 with total page 545 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the current status of theoretical and experimental progress in 2 dimensional graphene-like monolayers and few-layers of transition metal dichalcogenides (TMDCs). Semiconducting monolayer TMDCs, due to the presence of a direct gap, significantly extend the potential of low-dimensional nanomaterials for applications in nanoelectronics and nano-optoelectronics as well as flexible nano-electronics with unprecedented possibilities to control the gap by external stimuli. Strong quantum confinement results in extremely high exciton binding energies which forms an interesting platform for both fundamental studies and device applications. Breaking of spatial inversion symmetry in monolayers results in strong spin-valley coupling potentially leading to their use in valleytronics. Starting with the basic chemistry of transition metals, the reader is introduced to the rich field of transition metal dichalcogenides. After a chapter on three dimensional crystals and a description of top-down and bottom-up fabrication methods of few-layer and single layer structures, the fascinating world of two-dimensional TMDCs structures is presented with their unique atomic, electronic, and magnetic properties. The book covers in detail particular features associated with decreased dimensionality such as stability and phase-transitions in monolayers, the appearance of a direct gap, large binding energy of 2D excitons and trions and their dynamics, Raman scattering associated with decreased dimensionality, extraordinarily strong light-matter interaction, layer-dependent photoluminescence properties, new physics associated with the destruction of the spatial inversion symmetry of the bulk phase, spin-orbit and spin-valley couplings. The book concludes with chapters on engineered heterostructures and device applications such as a monolayer MoS2 transistor. Considering the explosive interest in physics and applications of two-dimensional materials, this book is a valuable source of information for material scientists and engineers working in the field as well as for the graduate students majoring in materials science.
Download or read book Chemically Deposited Nanocrystalline Metal Oxide Thin Films written by Fabian I. Ezema and published by Springer Nature. This book was released on 2021-06-26 with total page 926 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book guides beginners in the areas of thin film preparation, characterization, and device making, while providing insight into these areas for experts. As chemically deposited metal oxides are currently gaining attention in development of devices such as solar cells, supercapacitors, batteries, sensors, etc., the book illustrates how the chemical deposition route is emerging as a relatively inexpensive, simple, and convenient solution for large area deposition. The advancement in the nanostructured materials for the development of devices is fully discussed.
Download or read book Oxide Electronics written by Asim K. Ray and published by John Wiley & Sons. This book was released on 2021-04-12 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Oxide Electronics Multiple disciplines converge in this insightful exploration of complex metal oxides and their functions and properties Oxide Electronics delivers a broad and comprehensive exploration of complex metal oxides designed to meet the multidisciplinary needs of electrical and electronic engineers, physicists, and material scientists. The distinguished author eschews complex mathematics whenever possible and focuses on the physical and functional properties of metal oxides in each chapter. Each of the sixteen chapters featured within the book begins with an abstract and an introduction to the topic, clear explanations are presented with graphical illustrations and relevant equations throughout the book. Numerous supporting references are included, and each chapter is self-contained, making them perfect for use both as a reference and as study material. Readers will learn how and why the field of oxide electronics is a key area of research and exploitation in materials science, electrical engineering, and semiconductor physics. The book encompasses every application area where the functional and electronic properties of various genres of oxides are exploited. Readers will also learn from topics like: Thorough discussions of High-k gate oxide for silicon heterostructure MOSFET devices and semiconductor-dielectric interfaces An exploration of printable high-mobility transparent amorphous oxide semiconductors Treatments of graphene oxide electronics, magnetic oxides, ferroelectric oxides, and materials for spin electronics Examinations of the calcium aluminate binary compound, perovoksites for photovoltaics, and oxide 2Degs Analyses of various applications for oxide electronics, including data storage, microprocessors, biomedical devices, LCDs, photovoltaic cells, TFTs, and sensors Suitable for researchers in semiconductor technology or working in materials science, electrical engineering, and physics, Oxide Electronics will also earn a place in the libraries of private industry researchers like device engineers working on electronic applications of oxide electronics. Engineers working on photovoltaics, sensors, or consumer electronics will also benefit from this book.
Download or read book Polarization Effects in Semiconductors written by Debdeep Jena and published by Springer Science & Business Media. This book was released on 2008 with total page 523 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polarization Effects in Semiconductors: From Ab Initio Theory to Device Applications presents the latest understanding of the solid state physics, electronic implications and practical applications of the unique spontaneous or pyro-electric polarization charge of wurtzite compound semiconductors, and associated piezo-electric effects in strained thin film heterostructures. These heterostructures are used in wide band gap semiconductor based sensors, in addition to various electronic and opto-electronic semiconductor devices. The book covers the ab initio theory of polarization in cubic and hexagonal semiconductors, growth of thin film GaN, GaN/AlGaN GaAlN/ AlGaInN, and other nitrides, and SiC heterostructures. It discusses the effects of spontaneous and piezoelectric polarization on band diagrams and electronic properties of abrupt and compositionally graded heterostructures, electronic characterization of polarization-induced charge distributions by scanning-probe spectroscopies, and gauge factors and strain effects. In addition, polarization in extended defects, piezo-electric strain/charge engineering, and application to device design and processing are covered. The effects of polarization on the fundamental electron transport properties, and on the basic optical transitions are described. The crucial role of polarization in devices such as high electron mobility transistors (HEMTs) and light-emitting diodes (LEDs) is covered. The chapters are authored by professors and researchers in the fields of physics, applied physics and electrical engineering, who worked for 5 years under the "Polarization Effects in Semiconductors" DOD funded Multi Disciplinary University Research Initiative. This book will be of interest to graduate students and researchers working in the field of wide-bandgap semiconductor physics and their device applications. It will also be useful for practicing engineers in the field of wide-bandgap semiconductor device research and development.
Download or read book A Primer in Density Functional Theory written by Carlos Fiolhais and published by Springer Science & Business Media. This book was released on 2003-06-11 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.
