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

Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These calculations approximate one of the constituents as a finite island between continuous layers of the other constituent. This island approximation allows equal treatment of all relative angles between the interleaved layers, and it removes the requirement of a unit cell that is commensurate with both layers. The work presented here uses this approximation to search for new layered materials that exhibit turbostratic disorder and magnetic structure. In a first application, the approach finds the recently synthesized SnSe$_2$-VSe$_2$ system. The approach predicts a stable Fe$_3$Ge-VSe$_2$ structure and multiple stable structures that interleave Mn$_x$Se$_y$ layers with VSe$_2$ layers. These Mn$_x$Se$_y$ layers exhibit emergent structures and stability.

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