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Recent work shows that density functional theory calculations accuratelydescribe materials exhibiting turbostratic disorder between layers ofincommensurate constituents. These calculations approximate one of theconstituents as a finite island between continuous layers of the otherconstituent. This island approximation allows equal treatment of all relativeangles between the interleaved layers, and it removes the requirement of a unitcell that is commensurate with both layers. The work presented here uses thisapproximation to search for new layered materials that exhibit turbostraticdisorder and magnetic structure. In a first application, the approach finds therecently synthesized SnSe$_2$-VSe$_2$ system. The approach predicts a stableFe$_3$Ge-VSe$_2$ structure and multiple stable structures that interleaveMn$_x$Se$_y$ layers with VSe$_2$ layers. These Mn$_x$Se$_y$ layers exhibitemergent structures and stability.

A Density Functional Theory Calculations-Based Approach that Predicts Layered Materials with Emergent Structures