First-principles calculations of chromium oxide containing impurities
Grupo de Fisicoquímica de Materiales in the Universidad Técnica Particular de Loja, Loja, Ecuador
ABSTRACT: First-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) have been used to study the defective α-Cr2O3 crystal. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been studied. Ti-doped supercell shows that the nature of chemical bonding in the neighbourhood of the impurity turns into more ionic one. The atoms situated close to the defect have a trend to move away from the Ti imperfection. Additionally, a metallic state ...
Get IAENG Transactions on Engineering Sciences now with the O’Reilly learning platform.
O’Reilly members experience books, live events, courses curated by job role, and more from O’Reilly and nearly 200 top publishers.
