Systematic DFT study of the impact of anionic variations on the physical properties of Cd1-xMnxX (X S, Se, Te; x = 6.25%)
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DOI: 10.1016/j.materresbull.2018.07.039
Abstract: Abstract The structural and electronic properties are theoretically investigated for Cd1-xMnxX (X S, Se, Te; x = 6.25%) diluted magnetic semiconductors, which are further employed for extracting the magnetic, optical and thermoelectric properties using modified-Becke-Johnson (mBJ) potential.… read more here.
Keywords: impact anionic; study impact; xmnxx; cd1 xmnxx ... See more keywords
A Systematic DFT Approach for Studying Mechanisms of Redox Active Enzymes
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DOI: 10.3389/fchem.2018.00644
Abstract: When DFT has been applied to study mechanisms of redox processes a common procedure has been to study the results for many different functionals. For redox reactions involving the first row transition metals, this approach… read more here.
Keywords: dft; systematic dft; dft approach; different functionals ... See more keywords