First-principles calculations of chromium oxide containing impurities

First-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) have been used to study the defective alpha-Cr2O3 crystal. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been studied. Ti-doped supercel...

• Huvudupphovsman: Rivera Escobar, R. (author)
• Övriga upphovsmän: Stashans, A. (author)
• Materialtyp: article
• Publicerad: 2014
• Länkar: http://dspace.utpl.edu.ec/handle/123456789/19141