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4 edition of First-principles calculations for ferroelectrics found in the catalog.

First-principles calculations for ferroelectrics

[proceedings of the] Fifth Williamsburg Workshop : Williamsburg, VA, February 1998

by Williamsburg Workshop on First Principles Calculations for Ferroelectrics (5th 1998 Williamsburg, Virginia)

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  • 37 Currently reading

Published by AIP in Woodbury, New York .
Written in English

    Subjects:
  • Ferroelectricity -- Congresses.,
  • Perovskite compounds -- Congresses.

  • Edition Notes

    Statementeditor Ronald E. Cohen.
    SeriesAIP conference proceedings ;, 436, AIP conference proceedings ;, no. 436.
    ContributionsCohen, Ronald Elliott.
    Classifications
    LC ClassificationsQC596 .W55 1998
    The Physical Object
    Paginationvii, 302 p. :
    Number of Pages302
    ID Numbers
    Open LibraryOL394159M
    ISBN 101563967308
    LC Control Number98071901
    OCLC/WorldCa39517530

    Dr. Zi-Kui Liu is a professor of Materials Science and Engineering at The Pennsylvania State University. Liu’s current research activities are centered on first-principles calculations, modeling of thermodynamic and kinetic properties, and their integration in understanding defects, phase stability, and phase transformations, and. Electronic structure and spontaneous polarization in multiferroic bulk BiFeO 3 Z. Mahhouti 1,2,3,* Â, H. El Moussaoui 1, M. Hamedoun 1, M. El Marssi 3, A. Lahmar 2, A. El Kenz 2, and A. Benyoussef 1,2,4 Abstract: The electronic structure, magnetic properties and spontaneous polarization in Bismuth ferrite BiFeO 3 are investigated using first-principle calculations. SnO2 nanoribbons with exposed (1 0 1̄) and (0 1 0) surfaces have recently been demonstrated to be highly effective NO2 sensors even at room temperature. The sensing mechanism is examined here through first principles density functional theory (DFT) calculations. We show that the most stable adsorbed species involve an unexpected NO3 group doubly bonded to Sn centers. Publication List for David Vanderbilt. A link to the electronic journal copy is given if possible. Where copyright policy allows, a link to a local copy of the electronic journal article may also appear. If these are unavailable, a link to a cond-mat archive preprint or to a local preprint may be given. Updated Mon Aug 19 EDT

    Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.


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First-principles calculations for ferroelectrics by Williamsburg Workshop on First Principles Calculations for Ferroelectrics (5th 1998 Williamsburg, Virginia) Download PDF EPUB FB2

This chapter reviews the recent progress in first‐principles calculations and first‐principles‐derived simulations on ferroelectrics for energy applications ‐ energy conversion and energy storage. It illustrates the basic idea of first‐principles calculations and effective Hamiltonian : Gelei Jiang, Weijin Chen, Yue Zheng.

This chapter reviews the recent progress in first‐principles calculations and first‐principles‐derived simulations on ferroelectrics for energy applications ‐ energy conversion and energy.

First-principles calculations for ferroelectrics: [proceedings of the] Fifth Williamsburg Workshop: Williamsburg, VA, February 10 First-Principles Calculations on Ferroelectrics for Energy Applications Gelei Jiang,Weijin Chen, and Yue Zheng.

Introduction Methods First-Principles Calculations First-Principles-Derived Effective Hamiltonian Method Energy Conversion Piezoelectric and Flexoelectric Effect Perovskite ferroelectrics First-principles calculations of the soft mode potential surface in perovskite BaTiO3 and PbTiO3 in showed that the LDA can predict ferroelectric behavior (Fig.

[4, 5] The total energy is a maximum for the perfect perovskite structure. For a cubic lattice, the energy is a. First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics Steve M. Young and Andrew M. Rappe The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PennsylvaniaUSA (Received 18 July ; published 12 September ).

A book for practicing scientists as well as graduate students. Keywords Epitaxial Ferroelectric Thin Films Helium-Atom-Streuung Semiconductor Size Effects electricity ferroelectrics first principles calculations growth methods material materials modern theory of ferroelectrics nanoscale systems oxides tables thin films.

First principles calculations has established that the shift current accurately accounts for the photocurrent observed in BaTiO 3 [] and thus seems to comprise the main mechanism underlying the.

Abstract. In parallel with the revival of interest for magneto-electric multiferroic materials in the beginning of the century, first-principles simulations have grown incredibly in efficiency during the last two decades.

Density functional theory calculations, in particular, have so become a must-have tool for physicists and chemists in the multiferroic : Julien Varignon. Provides a comprehensive overview of the emerging applications of ferroelectric materials in energy harvesting and storage.

Conventional ferroelectric materials are normally used in sensors and actuators, memory devices, and field effect transistors, progress in this area showed that ferroelectric materials can harvest energy from multiple sources including Brand: Wiley-Interscience.

Through first-principles calculations, they showed that eight of the candidates have polarizations and barriers to switching comparable to or better than the paradigm ferroelectrics barium titanate (BaTiO 3) and lead titanate (PbTiO 3).

Out of these eight candidates, six have previously been synthesized, and the other two, while so far. : Ferroelectric Materials for Energy Applications eBook: Haitao Huang, James F. Scott: Kindle Store. SUMMARY: Combining both fundamental principles and real-life applications in a single volume, this book discusses the latest research results in ferroelectrics, including many new ferroelectric materials for the latest technologies, such as capacitors, transducers and memories.

This book gives a complete summary of the novel energy-related applications of ferroelectric materials?and reviews both the recent advances as well as the future perspectives in this field.

storage pyroelectric energy harvesting ferroelectrics in electrocaloric cooling ferroelectric in photocatalysis and first-principles calculations on. Phys Rev BA careful Monte Carlo study of the ferroelectric phase transition in PbTi03 based on the effective-Hamiltonian approach Krakauer H, Yu R, Wang C-Z, LaSota C: Precursor structures in ferroelectrics from first principles by:   Click on the title to browse this book.

-Focused toward a large, interdisciplinary group consisting of material scientists, solid state physicists, engineering scientists, and industrial researchers -Edited by the "father of integrated ferroelectrics" Ferroelectric Materials for Energy Applications is an excellent book for researchers working on ferroelectric materials and energy.

R.I. Eglitis and D. Vanderbilt, "First-principles calculations of atomic and electronic structure of SrTiO3 () and () surfaces," Phys. Rev. B 77, (). (journal link, local copy) O.

Diéguez and D. Vanderbilt, "First-principles modeling of strain in perovskite ferroelectric thin films," Phase Transiti (). Program & Abstract Book Download Program & Abstract Book Sunday, January 25th, “Ferroelectrics in infinite dimensions: beyond order parameter description” H.

Moriwake - First-principles calculations of the ferroelectric phase transition in pure molecular crystal trichloroacetamide. This book gives a complete summary of the novel energy-related applications of ferroelectric materials?and reviews both the recent advances as well as the future perspectives in this field.

and first-principles calculations on ferroelectrics for energy applications. -Covers a highly application-oriented subject with great potential for.

S.L. was supported by the NSF through Grant DMR, Grant CBET, and the Carnegie Institution for Science. I.G. was supported by the US ONR under Grant NCited by: We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials.

We explain the role of octahedral rotations in suppressing ferroelectricity in these materials and show that, as the tolerance factor decreases, rotations alone cannot fully suppress Cited by: First-principles modeling of ferroelectric oxides Project leader: Yoon Tiem Leong 1) Research Background Ferroelectrics oxides known as perovskites are very important functional materials used in many technological applications [1], such as transducers, gate dielectrics for MOSFETs, EO modulators, IR detectors and non-volatile RAMs.

Using first-principles calculations, Xu et al. found that in two-dimensional (2D) material, monolayer AgBiP 2 Se 6, which exhibits the out-plane ferroelectricity having a thickness of only 6 Å, out-plane polarization could enhance the e − and h + separation, and thus AgBiP 2 Se 6 can be used as a visible-light photocatalyst for water by: 1.

First‐principles calculations within the weighted density approximation (WDA) were performed for some common ferroelectric materials.

We used a plane‐wave basis, the Perdew‐Wang pair‐distribution function, and shell by: 1. The integration of ferroelectric oxide films into microelectronic devices1,2, combined with the size reduction constraints imposed by the semiconductor industry, have revived interest in the old Cited by: Abstract.

The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are by: First-Principles Based Simulations of Relaxor Ferroelectrics B.P.

Burton,1 E. Cockayne, 2S. Tinte, and U. Waghmare3 1Institute for Materials Research, Tohoku Univ. Sendai,Japan; Ceramics Division, Materials Science and Engineering Laboratory, National Institute of Standards and Technology Gaithersburg, MD This book gives a complete summary of the novel energy-related applications of ferroelectric materials?and reviews both the recent advances as well as the future perspectives in this field.

and first-principles calculations on ferroelectrics for energy applications. Ferroelectric Materials for Energy Applications is an excellent book. Using the Landau theoretical analysis with first-principles calculations, Shirodkar and Waghmare demonstrated spontaneous symmetry breaking even in 1T MoS 2 monolayers.

Even in the metallic state, 1T MoS 2 induced both bandgap opening and robust ferroelectricity with ordering of electric dipoles perpendicular to its plane.

72 Author: Minoru Osada, Minoru Osada, Takayoshi Sasaki. The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are included.

Electronic Structures and Transition Temperatures of High-Tc Cuprate Superconductors from First-Principles Calculations and Landau Theory. Vol.Journal of Alloys and Compounds,pp. Vol.Journal of Alloys and Compounds,pp. Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates.

First-principles study of lattice instabilities in Ba x Sr 1-x Tio 3. In R. Cohen, & R. Mewaldt (Eds.), Fundamental Physics of Ferroelectrics Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed this theory, the properties of a many-electron system can be.

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As seen in the above equation, the soft mode decreases its frequency with approaching T c, and finally freezes to induce the ferroelectric phase the second-order phase transition, in particular, the displacement of the soft mode Q(s,0) corresponds to the polar displacement in the ferroelectric should be noted that the bare frequency ω bare (s,0) of the soft mode is Cited by: 1.

Book Description. Most textbooks in the field are either too advanced for students or don’t adequately cover current research topics.

Bridging this gap, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work.

Developed from the author’s lecture. First Principles Calculations Landau Theory Models Microscopic Figure 1: Schematic of relationship of Landau theory and first principles calculations, microscopic models and experiment in the vicinity of a phase transition this order parameter is the polarization P.

The free energy, F, in the vicinity of the. The modern theory of polarization largely facilitates the study of ferroelectrics based on first-principles calculations. The polarization value of bulk ferroelectrics, the energy dependence on polarization, polarization profiles at the domain walls or near surfaces and interfaces, etc., can be all readily and accurately obtained from first Cited by: 5.

During the past two decades, revolutionary breakthroughs have occurred in the understanding of ferroelectric materials, both from the perspective of theory and experiment.

First principles approaches, including the Berry phase formulation of ferroelectricity, now allow accurate, quantitative predictions of material properties, and single crystalline thin films are .Weinheim: Wiley-VCH, p.

ISBN Provides a comprehensive overview of the emerging applications of ferroelectric materials in energy harvesting and storage Conventional ferroelectric materials are normally used in sensors and actuators, memory devices, and .