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Title: Development of a Fundamental Understanding of Chemical Bonding and Electronic Structure in Spinel Compounds

Abstract

This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos national Laboratory (LANL). Hundreds of ceramic compounds possess the spinel crystal structure and exhibit a remarkable variety of properties, ranging from compounds that are electrical insulators to compounds that are superconducting, or from compounds with ferri- and antiferromagnetic behavior to materials with colossal magnetoresistive characteristics. The unique crystal structure of spinel compounds is in many ways responsible for the widely varying physical properties of spinels. The objective of this project is to investigate the nature of chemical bonding, point defects, and electronic structure in compounds with the spinel crystal structure. Our goal is to understand and predict the stability of the spinel structure as a function of chemical composition, stoichiometry, and cation disorder. The consequences of cation disorder in spinel materials can be profound . The ferromagnetic characteristics of magnesioferrite, for instance, are entirely attributable to disorder on the cation sublattices. Our studies provide insight into the mechanisms of point defect formation and cation disorder and their effects on the electronic band structure and crystal structure of spinel-structure materials. our ultimate objective is to develop a more substantive knowledge of the spinelmore » crystal structure and to promote new and novel uses for spinel compounds. The technical approach to achieve our goals is to combine first-principles calculations with experimental measurements. The structural and electronic properties of spinel samples were experimentally determined primarily with X-ray and neutron scattering, optical and X-ray absorption, and electron energy-loss spectroscopy. Total energy electronic structure calculations were performed to determine structural stability, band structure, density of states, and electron distribution. We also used shell-model total -energy calculations to assess point-defect formation and migration energies in magnesio-aluminate spinel.« less

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Los Alamos National Lab., NM (US)
Sponsoring Org.:
M and A (US)
OSTI Identifier:
763216
Report Number(s):
LA-UR-99-2227
TRN: AH200103%%531
DOE Contract Number:  
W-7405-ENG-36
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 14 May 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BONDING; CHEMICAL COMPOSITION; CRYSTAL STRUCTURE; ELECTRICAL INSULATORS; ELECTRONIC STRUCTURE; ENERGY-LOSS SPECTROSCOPY; PHYSICAL PROPERTIES; POINT DEFECTS; SPINELS

Citation Formats

Sickafus, K E, Wills, J M, Chen, S -P, Terry, Jr, J H, Hartmann, T, and Sheldon, R I. Development of a Fundamental Understanding of Chemical Bonding and Electronic Structure in Spinel Compounds. United States: N. p., 1999. Web. doi:10.2172/763216.
Sickafus, K E, Wills, J M, Chen, S -P, Terry, Jr, J H, Hartmann, T, & Sheldon, R I. Development of a Fundamental Understanding of Chemical Bonding and Electronic Structure in Spinel Compounds. United States. https://doi.org/10.2172/763216
Sickafus, K E, Wills, J M, Chen, S -P, Terry, Jr, J H, Hartmann, T, and Sheldon, R I. Fri . "Development of a Fundamental Understanding of Chemical Bonding and Electronic Structure in Spinel Compounds". United States. https://doi.org/10.2172/763216. https://www.osti.gov/servlets/purl/763216.
@article{osti_763216,
title = {Development of a Fundamental Understanding of Chemical Bonding and Electronic Structure in Spinel Compounds},
author = {Sickafus, K E and Wills, J M and Chen, S -P and Terry, Jr, J H and Hartmann, T and Sheldon, R I},
abstractNote = {This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos national Laboratory (LANL). Hundreds of ceramic compounds possess the spinel crystal structure and exhibit a remarkable variety of properties, ranging from compounds that are electrical insulators to compounds that are superconducting, or from compounds with ferri- and antiferromagnetic behavior to materials with colossal magnetoresistive characteristics. The unique crystal structure of spinel compounds is in many ways responsible for the widely varying physical properties of spinels. The objective of this project is to investigate the nature of chemical bonding, point defects, and electronic structure in compounds with the spinel crystal structure. Our goal is to understand and predict the stability of the spinel structure as a function of chemical composition, stoichiometry, and cation disorder. The consequences of cation disorder in spinel materials can be profound . The ferromagnetic characteristics of magnesioferrite, for instance, are entirely attributable to disorder on the cation sublattices. Our studies provide insight into the mechanisms of point defect formation and cation disorder and their effects on the electronic band structure and crystal structure of spinel-structure materials. our ultimate objective is to develop a more substantive knowledge of the spinel crystal structure and to promote new and novel uses for spinel compounds. The technical approach to achieve our goals is to combine first-principles calculations with experimental measurements. The structural and electronic properties of spinel samples were experimentally determined primarily with X-ray and neutron scattering, optical and X-ray absorption, and electron energy-loss spectroscopy. Total energy electronic structure calculations were performed to determine structural stability, band structure, density of states, and electron distribution. We also used shell-model total -energy calculations to assess point-defect formation and migration energies in magnesio-aluminate spinel.},
doi = {10.2172/763216},
url = {https://www.osti.gov/biblio/763216}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1999},
month = {5}
}