Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations.

Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations. Research Abstract Details 

Research Abstract Table of Contents

Jump to the:

Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations. Abstract Text:

M H Tsai,S K Dey,

The results of first-principles calculations of the electronic structure and the total energy in strontium bismuth tantalate, SrBi(2)Ta(2)O(9) (SBT), with respect to Ta ion displacements, are reported. In pseudotetragonal SBT and its solid solutions, bismuth oxide, [(Bi(2)O(2))(2+)], layers alternate with double strontium tantalate, [(Sr(2)Ta(2)O(7))(2-)], perovskite layers. The dual crystal chemistries give rise to dual electronic and dielectric properties that are anisotropic. The calculated electronic structure of SBT indicates that the absence of an energy gap in the vicinity of the Fermi level stems from lowering of the Sr orbital energies due to its lower electronegativity relative to Ta and Bi ions, and significant hybridization between Sr, Ta, Bi and O ions. Although charge carriers in the "semimetallic" (Sr(2)Ta(2)O(7))(2-) sublattice have a large effective mass, the (Bi(2)O(2))(2+) sublattice is insulating. The calculated partial and total densities of states provide alternative but plausible explanations to the reported spectroscopic data. The total energy anisotropy indicates that multiple phase transformations, and anisotropies in the polarization retention and coercive field (E(c)), are expected. Explanations of the fatigue-free behavior and leakage current (J(L)) and its anisotropy of SBT, and comments on optical transparency and calculating methods for band structure of SBT are forwarded.

Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations. Publishing Authors By Initials

MH Tsai,SK Dey,

For similar abstracts research abstracts see: abstracts research

PUBMED ID PMID:

MEDLINE DATE:

Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: IEEE transactions on ultrasonics, ferroelectrics,

VOLUME: 47

Page Numbers: 929-39

Journal Abbreviation:

ISSN: 0885-3010

DAY: 1

MONTH: 02

YEAR: 2000

Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 9882735

Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations. Keywords Mesh Terms:

KEYWORDS:

MESH TERMS:

Chemical & Substance for Abstract: Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations. Information

Substance Name:

Registry Number:

Grant and Affiliation Information for Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations.

AFFILIATION: Dept. of Phys., Nat. Sun Yat-Sen Univ., Kaohsiung.

Country: United States

AGENCY:

GRANT:

ACRONYM:

MEDLINETA: IEEE Trans Ultrason Ferroelect

REFSOURCE:

DATABASENAME:

ACCESSION NUMBER:

Number Hits: 0

Electronic structure and total energy of SrBi2Ta2 O9 by first-principles calculations Related Publications

• A program for simulated rodent surgical training.
• Aplasia cutis congenita.
• Arsenite resistance in leishmania and possible drug targets.
• Characterization of antimicrobial compounds produced by Pseudomonas aurantiaca S-1.
• Comparative evaluation of clindamycin phosphate 1% and clindamycin phosphate 1% with nicotinamide gel 4% in the treatment of acne vulgaris.
• Consumer health informatics: an overview of patient perspectives on health information needs.
• Deficiency of co-chaperone immunophilin FKBP52 compromises sperm fertilizing capacity.
• Dental services in Tripura (India).
• Dichloroacetate- and trichloroacetate-induced phagocytic activation and production of oxidative stress in the hepatic tissues of mice after acute exposure.
• Differential regulation of endocannabinoid synthesis and degradation in the uterus during embryo implantation.
• Efficacy and tolerability of pegylated interferon alpha 2b and ribavirin in chronic hepatitis C--a report from eastern India.
• Electronic structure and total energy of SrBi(2)Ta(2 )O(9) by first-principles calculations.
• Exposure to blood-borne viruses among healthcare workers in a tertiary care hospital in south India.
• Extracellular signal-regulated kinase is a target of cyclooxygenase-1-peroxisome proliferator-activated receptor-delta signaling in epithelial ovarian cancer.
• FKBP52 deficiency-conferred uterine progesterone resistance is genetic background and pregnancy stage specific.
• Fall injury episodes among noninstitutionalized older adults: United States, 2001-2003.
• Influence of overstory density on ecophysiology of red oak (Quercus rubra) and sugar maple (Acer saccharum) seedlings in central Ontario shelterwoods.
• Influence of space-charge on hysteresis loop characteristics of ferroelectric thin films.
• Markers of myocardial blood flow.
• Maternal heparin-binding-EGF deficiency limits pregnancy success in mice.
• Maternal pentraxin 3 deficiency compromises implantation in mice.
• Metal-thiolate bonds in bioinorganic chemistry.
• MicroRNA regulation of cyclooxygenase-2 during embryo implantation.
• Mixed valent sites in biological electron transfer.
• Progesterone receptor requires a co-chaperone for signalling in uterine biology and implantation.
• RNAi-mediated silencing of prohormone convertase (PC) 5/6 expression leads to impairment in processing of cocaine- and amphetamine-regulated transcript (CART) precursor.
• Ringworm of the glabrous skin, a statistical survey.
• Studies on ringworm; fungus diseases of the nails and the surrounding tissues.
• Transient expression, purification and characterization of bioactive human fibroblast growth factor 8b in tobacco plants.
• Wnt signaling and cancer development: therapeutic implication.