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• W2000355197 abstract "Systematic first-principles calculations based on density functional theory were performed on a wide range of Ln2TiO5 compositions (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Y) in order to investigate their structural, elastic, electronic, and thermal properties. At low temperature, these compounds crystallize in orthorhombic structures with a Pnma symmetry, and the calculated equilibrium structural parameters agree well with experimental results. A complete set of elastic parameters including elastic constants, Hill's bulk moduli, Young's moduli, shear moduli and Poisson's ratio were calculated. All Ln2TiO5 are ductile in nature. Analysis of densities of states and charge densities and electron localization functions suggests that the oxide bonds are highly ionic with some degree of covalency in the Ti-O bonds. Thermal properties including the mean sound velocity, Debye temperature, and minimum thermal conductivity were obtained from the elastic constants." @default.
• W2000355197 created "2016-06-24" @default.
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• W2000355197 date "2012-07-18" @default.
• W2000355197 modified "2023-09-23" @default.
• W2000355197 title "First principles investigation of structural, electronic, elastic and thermal properties of rare-earth-doped titanate Ln2TiO5" @default.
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• W2000355197 doi "https://doi.org/10.1063/1.4739276" @default.
• W2000355197 hasPublicationYear "2012" @default.
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