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• W2134721647 endingPage "805" @default.
• W2134721647 startingPage "801" @default.
• W2134721647 abstract "The crystal structures of the several complex oxides including MgAl2O4, α-Al2O3, θ-Al2O3, r-Al2O3, Y2O3, Y3Al5O12, and YAlO3 are fully optimized by means of first-principles total energy calculations with relaxation of all internal parameters. This is achieved by the implementation of a simple scheme based on the finite difference method for the energy gradient. In most cases, the predicted lattice constants are within 0.5% of the experimental values. The bulk moduli and the pressure coefficients for these crystals are calculated from fitting the energy vs volume data to the equation of state. Because all of the internal parameters of the crystal are optimized at different volumes, the calculated ground-state properties are found to be in excellent agreement with measured data. For the polymorphs of the Al2O3 system, comparison to other existing calculations are made and discussed." @default.
• W2134721647 created "2016-06-24" @default.
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• W2134721647 date "2001-04-01" @default.
• W2134721647 modified "2023-09-26" @default.
• W2134721647 title "Geometry Optimization and Ground-State Properties of Complex Ceramic Oxides" @default.
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• W2134721647 doi "https://doi.org/10.1111/j.1151-2916.2001.tb00744.x" @default.
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