First Principle Determination of Electronic Structure and Magnetic Properties of CaMnO 3
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Date
2009-07
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Addis Ababa University
Abstract
During last decade predicting the stable structure of Manganite and
estimating ground state properties of such system using first principles density
functional theory has tremendous attention. For this thesis the electronic structure,
magnetic and phonon vibrational properties of the perovskite Calcium Manganites
have been investigated using first principle calculation. The calculation is done
based on the density functional theory using generalized gradient approximation,
generalized gradient approximation with Hubbard U correction and ultrasoft
pseudopotensial approximations on Plane wave basis set. The aim of this work is to
investigate the structural, electronic, magnetic and phonon vibrational properties of
the Calcium Manganite for cubic structure. In addition electronic properties of its
orthorhombic structure will be investigated. A detailed analysis of structural
properties, band structure, density of states and the effect of distortions of a crystal
structure is done for different magnetic configuration with Hubbard U correction
and with out U. The total energy, Fermi energy, the equilibrium lattice parameter
and magnetic moment are also calculated and they are in good agreement with the
experimental and other theoretical calculations
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Keywords
Magnetic Properties of CaMnO 3