Quantum Monte Carlo calculations of structural properties of FeO under pressure

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).

5 pages, 3 figures

References in corpus (2)

• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo

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