Quantum Monte Carlo calculations of structural properties of FeO under pressure.
We determine the equation of state of stoichiometric FeO by employing the diffusion Monte Carlo method. The fermionic nodes are fixed by a single Slater determinant of spin-unrestricted orbitals. The calculated ambient-pressure properties (lattice constant, bulk modulus, and cohesive energy) agree very well with available experimental data. At approximately 65 GPa, the atomic lattice changes from the rocksalt B1 to the NiAs-type inverse B8 structure.
Kolorenc
Jindrich
J
Department of Physics and CHiPS, North Carolina State University, Raleigh, North Carolina 27695, USA. kolorenc@fzu.cz
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