Computer Simulation of Noncrystalline Ionic–Covalent Oxides in the SiO 2 –CaO–FeO System[J] . D. K. Belashchenko,O. I. Ostrovski.Inorganic Materials . 2002 (8)Belashchenko, D.K. and Ostrovski, O.I., Computer Simulation of Noncrystalline Ionic-Covalent Oxides in the SiO 2 -CaO-FeO...
Mori-Sanchez and co-workers developed and applied such tool to classify a large number of bonds in crystalline materials as ionic, covalent or metallic. As presented in Table 6 the values of C decreases as the period of cations increase on investigated material; therefore, the covalence degree ...
The DOS distributions, magnetic moments and atomic effective charges are analyzed in comparison with vacancy free SrFeO 3; these parameters are found to change weakly with appearance of oxygen vacancies, in contrast to conventional ionic picture. Some strengthening of Fe鈥揙 covalent bonds in the ...
The disk-shaped ellipsoids are the result of the strong covalent bonding between Fe3+ and O2− or F− by virtue of the robust covalent mixing between 3d Fe orbitals and (O,F) 2p orbitals, strongly overlapping across 180◦ Fe-(O,F)-Fe angles. Such strong chemical bonds impede the ...