Structural defects in compounds ZnXSb (X=Cr, Mn, Fe) : Origin of disorder and its relationship with electronic pr

Semi-supervised generative approach to chemical disorder: application to point-defect formation in uranium–plutonium mixed oxides

“…Multi-component solid solutions have raised much interest due to the great versatility of their applications and the possibilities of optimizing their properties. By altering the chemical composition, it is possible to tune the desired properties and increase, e.g., their irradiation resistance, 1,2 or to modify their elastic or electronic [3][4][5] properties. However, these compounds can be characterized by different degrees of chemical disorder.…”

“…By altering the chemical composition, it is possible to tune the desired properties and increase, e.g. , their irradiation resistance, 1,2 or to modify their elastic or electronic 3–5 properties. However, these compounds can be characterized by different degrees of chemical disorder.…”

Role of Partial Vacancy and Structural Distortion in the Stability of Nonstoichiometric Phases Ni7−δInSe2–xSx (1.26 ≥ δ ≥ 0.94; 0 ≤ x ≤ 1.33)

“…Over the past few years, there has been a significant increase in interest in exploring the structure-bonding relationship in complex solid-state materials. − This is due, in part, to advances in experimental techniques that allow for the detailed characterization of materials at the atomic and molecular levels. Increasingly, with advancements in computational chemistry, chemists now have more theoretical tools in their bags that can help to predict the properties of new compounds, understand the stabilization mechanisms, and design new materials. − Historically, majority of complex materials have had defects in their atomic arrangements that frequently impede the predictable patterns of atomic structure, which serve to control vital roles in the physical characteristics of the materials. − While many studies have focused on the effects of defects on the properties of the material, relatively few have attempted to understand the underlying mechanisms that give rise to stability in the presence of defects. − …”