Abstract:Using the pyrolyzing polymer‐salt compositions method yttrium orthochromite (space group Pnma) was synthesized. A value of oxygen nonstoichiometry and a band gap of 1.64 eV were obtained. With the experimentally determined structural parameters as a basis, we performed ab initio simulations to investigate the defect structure of YCrO. We studied the presence of interstitial oxygen in the YCrO at oxygen nonstoichiometry close to the experimental value and vacancies at the same concentration. Formation energies… Show more
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