Nanoengineered Materials for Energy Conversion & Storage Applications: A Density Functional Theory Study by Biby, Ahmed

Subjects: “…point defects…”
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The Role of Transition Metal Dopants in Controlling the Electronic Defects in Hematite (Α-Fe2O3) Under Different Thermodynamic Conditions by El Gibally, Hoda Essam Salah El Din

Subjects: “…Density functional theory simulations - Point defects - fixed doping - Kröger Vink Diagrams -thermodynamic sample preparation conditions -hematite photoanodes - single and co-doping effects - metric for effect donor dopants…”
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Computational insights into charged dopant-vacancy defect complexes in graphane for nanotechnology applications

Subjects: “…Quantum ESPRESSO package point defect…”
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