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Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods

✍ Scribed by Jindřich Kolorenč; Lubos Mitas

Book ID
104078818
Publisher
Elsevier
Year
2010
Tongue
English
Weight
300 KB
Volume
3
Category
Article
ISSN
1875-3892

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✦ Synopsis

We determine equation of state of stoichiometric FeO by employing the diffusion Monte Carlo method. The fermionic nodes of the many-body wave function are fixed by a single Slater determinant of one-particle orbitals extracted from spin-unrestricted Kohn-Sham equations utilizing a hybrid exchange-correlation functional. The calculated ambient pressure properties agree very well with available experimental data. At approximately 65 GPa, the atomic lattice is found to change from the rocksalt B1 to the NiAs-type inverse B8 structure.

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