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To model polaronic behavior in strongly correlated transition-metal oxideswith ab initio methods, one typically requires a level of theory beyond that of local density or general gradient density functional theory (DFT) approximations to account for the st ...
Amer Physical Soc2017
The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase- change material for a given alloy composed of three elements. Using ...