The impact of atomic defects on high-temperature stability and electron transport properties in Sr2Mg1−xNixMoO6–δ solid solutions

K. S. Tolstov,B. V. Politov, V. P. Zhukov,E. V. Chulkov, V. L. Kozhevnikov

Journal of Alloys and Compounds（2021）

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摘要

•Decomposition boundaries of Sr2Mg1−xNixMoO6−δ (SMNMO) at reduction were determined.•Ab initio simulations predict stability of cubic structure at high temperature.•Defect formation enthalpies for Sr2Mg1−xNixMoO6−δ are calculated.•New mechanism of SMNMO electrical conductivity in reducing environments was suggested.

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关键词

DFT ab initio calculations,Defect formation energies,Thermodynamic stability,Electronic structure,Electrical conductivity mechanism

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