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arXiv · 0712.3610

Quantum Monte Carlo calculations of structural properties of FeO under pressure

Jindrich Kolorenc·Lubos Mitas
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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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Jindrich Kolorenc, Lubos Mitas. 2007-12-21. Quantum Monte Carlo calculations of structural properties of FeO under pressure. https://doi.org/10.1103/physrevlett.101.185502

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