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First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite , as well as phonon dispersion of BaTiO3 ,using density functional theory and density functional perturbation theory. Results show that the strong hybridization of Ti-O and Bi-O lead to the corresponding mechanisms for stabilizing(More)
First principles calculations based on the density functional theory within the local spin density approximation plus U(LSDA+U)scheme, show rhombohedral Bi2FeTiO6 is a potential multiferroic in which the magnetism and ferroelectricity coexist . A ferromagnetic configuration with magnetic moment of 4 μB per formula unit have been reported with respect to the(More)
13C chemical shift tensor measurements on single crystals provide a powerful method to study changes in the electron environment of nuclei with changes in molecular structure. Thus, diffraction structures are critical to an understanding of chemical shift tensors. This work explores the general reliability of using structural data to predict components of(More)
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