First Principle Determination of Electronic Structure and Magnetic Properties of CaMnO 3

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Addis Ababa University


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



Magnetic Properties of CaMnO 3