Journal
PHYSICAL REVIEW LETTERS
Volume 101, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.185502
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- NSF [EAR-0530110, DE-FG05-08OR23336]
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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.
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