Trade-Off Analysis in High-Throughput Materials Exploration.

This Research Article presents a strategy to identify the optimum compositions in metal alloys with certain desired properties in a high-throughput screening environment, using a multiobjective optimization approach. In addition to the identification of the optimum compositions in a primary screening, the strategy also allows pointing to regions in the compositional space where further exploration in a secondary screening could be carried out. The strategy for the primary screening is a combination of two multiobjective optimization approaches namely Pareto optimality and desirability functions.

Correction: High throughput first-principles calculations of bixbyite oxides for TCO applications.

Correction for 'High throughput first-principles calculations of bixbyite oxides for TCO applications' by Nasrin Sarmadian et al., Phys. Chem.

High throughput first-principles calculations of bixbyite oxides for TCO applications.

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study.