Browsing by Author "Acikgoz, M."
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Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations
Erbahar, D.; Emul, Y.; Acikgoz, M. (ELSEVIER SCIENCE BV, 2018)The structural properties of 3d ions (Cr3+ and Fe3+) centers in Cs2NaGaF6 have been investigated by performing density functional theory (DFT) and semi-empirical superposition model (SPM) calculations. The local geometry ... -
Investigation of the Fe3+ centers in perovskite KMgF3 through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations
Emul, Y.; Erbahar, D.; Acikgoz, M. (AMER INST PHYSICS, 2015)Analyses of the local crystal and electronic structure in the vicinity of Fe3+ centers in perovskite KMgF3 crystal have been carried out in a comprehensive manner. A combination of density functional theory (DFT) and a ...