Listar QFA_Articles por fuente "Physical Review, Series B, 2009, v. 80, n. 9"
Mostrando ítems 1-2 de 2
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Characterization of the TiSiO4 structure and its pressure-induced phase transformations: density functional theory study
American Physical Society (2009)Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been carried ... -
Experimental and theoretical investigation of ThGeO4 at high pressure
American Physical Society (2009)We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a ...