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Emül, Y., Erbahar, D., Açıkgöz, M. (2014) Analysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations. Chemical Physics, 444. 52-60 doi:10.1016/j.chemphys.2014.10.003

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Reference TypeJournal (article/letter/editorial)
TitleAnalysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations
JournalChemical Physics
AuthorsEmül, Y.Author
Erbahar, D.Author
Açıkgöz, M.Author
Year2014 (November)Volume444
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2014.10.003Search in ResearchGate
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Mindat Ref. ID5963834Long-form Identifiermindat:1:5:5963834:6
GUID0
Full ReferenceEmül, Y., Erbahar, D., Açıkgöz, M. (2014) Analysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations. Chemical Physics, 444. 52-60 doi:10.1016/j.chemphys.2014.10.003
Plain TextEmül, Y., Erbahar, D., Açıkgöz, M. (2014) Analysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations. Chemical Physics, 444. 52-60 doi:10.1016/j.chemphys.2014.10.003
In(n.d.) Chemical Physics Vol. 444. Elsevier BV

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Erbahar, D., Emül, Y., Açıkgöz, M. (2018) Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations. Chemical Physics, 501. 93-100 doi:10.1016/j.chemphys.2017.12.004
Emül, Y., Erbahar, D., Açıkgöz, M. (2015) Investigation of the Fe3+ centers in perovskite KMgF3 through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations. Journal of Applied Physics, 118 (6). 63903pp. doi:10.1063/1.4928327
Erbahar, D., Emül, Y., Açıkgöz, M. (2019) DFT and semi-empirical analyses of Cr3+ and Fe3+ impurity centers in Cs2NaYF6: Microscopic insight into structural properties. Polyhedron, 173. 114114 doi:10.1016/j.poly.2019.114114
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Açıkgöz, Muhammed (2015) A comprehensive local structure analysis of Cr3+ centers in K2ZnF4 crystals: A semi-empirical approach. Chemical Physics, 455. 48-56 doi:10.1016/j.chemphys.2015.04.006
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Açıkgöz, Muhammed (2015) Investigation of the Cr3+ centers in Rb2ZnF4, Rb2CdF4, and Rb2MgF4 fluorine compounds: A semi-empirical analysis. Journal of Fluorine Chemistry, 175. 152-159 doi:10.1016/j.jfluchem.2015.04.017
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