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Phase Stability and Properties of Manganese Oxide Polymorphs: Assessment and Insights from Diffusion Monte Carlo
Joshua A. Schiller, Lucas K. Wagner, Elif Ertekin
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC).…
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: case study of zinc selenide and zinc oxide
Jaehyung Yu, Lucas K. Wagner, Elif Ertekin
The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framew…
Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materials AgInSe and AuInSe
Namhoon Kim, Pamela Pena Martin, Angus Rockett +1
We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe and AuInSe usin…
Lattice mismatch induced ripples and wrinkles in planar graphene/boron nitride superlattices
Dinkar Nandwana, Elif Ertekin
A continuum theory to describe periodic ripple formation in planar graphene/boron nitride superlattices is formulated. Due to the lattice mismatch between the two materials, it is…