Quantum Monte Carlo calculations of structural properties of FeO under pressure
Jindrich Kolorenc, Lubos Mitas
TL;DR
This paper uses diffusion Monte Carlo to accurately calculate the structural properties of FeO under pressure, revealing a phase transition at around 65 GPa from rocksalt to NiAs structure.
Contribution
It applies diffusion Monte Carlo with fixed-node approximation to determine FeO's equation of state and phase transition under high pressure.
Findings
Ambient pressure properties agree with experiments
Phase transition occurs at approximately 65 GPa
Structural change from B1 to NiAs type
Abstract
We determine the equation of state of stoichiometric FeO employing the diffusion Monte Carlo method. The fermionic nodes are fixed to those of a wave function having the form of a single Slater determinant. The calculated ambient pressure properties (lattice constant, bulk modulus and cohesive energy) agree very well with available experimental data. At approximately 65 GPa, the lattice structure is found to change from rocksalt type (B1) to NiAs based (inverse B8).
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