New insights into the determination of maximum chemical potentials to account for alkali doping in β-In2S3 by ab initio calculations
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DOI: 10.1016/j.commatsci.2019.06.011
Abstract: Abstract We propose herein a methodology to find the upper limit of the chemical potential of an impurity/dopant in ab initio extrinsic point defect studies which takes into account the possible formation of binary and… read more here.
Keywords: determination maximum; new insights; initio; insights determination ... See more keywords