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

Sven P. Rudin

paper

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

arXiv:1611.07510

Abstract

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.