Physics – Condensed Matter – Materials Science
Scientific paper
2007-12-21
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).
Kolorenc Jindrich
Mitas Lubos
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