Thermodynamic aspects of transition metals doped ZnO
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Thermodynamic aspects of transition metals doped ZnO David Sedmidubský, ZdenČk Sofer, ŠtČpán Huber and JindĜich Leitner Institute of Chemical Technology, Technická 5, 166 28 Prague, Czech Republic. ABSTRACT We present a thermodynamic study of selected transition metals (TM=Cr, Mn, Fe and Co) solubility in ZnO based on the assessment of available thermodynamic data and ab-initio calculations in the respective TM-Zn-O systems. The ab-initio DFT calculations of enthalpies of formation of the involved phases and the energies of substitution defect (TM-Zn) formation were performed using the full-potential APW+lo technique (WIEN2k code) within GGA+U approximation. The calculated energies of mixed oxides and virtual (unstable) TMO endmembers of (Zn,TM)O solid solutions are referred to well established thermodynamic data of binary oxides taken from SGTE database. The assessed thermodynamic data are subsequently used for calculation of phase equilibria and construction of the respective pO2-T-x phase (FactSage software). Whereas the solubility of Mn, Fe, and Co in ZnO is found not to exceed 1 mol% at low temperatures (T
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