Quantum Monte Carlo calculations of structural properties of FeO under pressure

Details Quantum Monte Carlo calculations of structural properties of FeO under pressure Quantum Monte Carlo calculations of structural properties of FeO under pressure

2007-12-21

arxiv.org/abs/0712.3610v1

Phys. Rev. Lett. 101, 185502 (2008)

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.101.185502

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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