Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene

Abstract

Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT) methods might not be satisfactory. We present a theoretical study of martensitic phase transition of a two-dimensional phosphorene by employing diffusion Monte Carlo (DMC) approach to investigate the energetics of this phase transition. The DMC calculation supports DFT prediction of having a rather diffusive barrier that is characterized by having two transition states, in addition to confirming that the so-called black and blue phases of phosphorene are essentially degenerate. At the same time, the calculation shows the importance of treating correlation energy accurately for describing the energy changes in the martensitic phase transition, as is already widely appreciated for chemical bond formation/dissociation. Building on the atomistic characterization of the phase transition process, we also discuss how mechanical strain influences the stabilities of the two phases of phosphorene.

12 pages, 6 figures

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Semiconducting layered blue phosphorus: A computational study
• Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Multi-Determinant Wave-functions in Quantum Monte Carlo
• Finite-size correction in many-body electronic structure calculations
• Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz