Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure

2007/12/21 by Jindřich Kolorenč, Jindrich Kolorenc, Luboš Mitáš +1 · 4 citations
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #High-pressure geophysics and materials #Rare-earth and actinide compounds #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevlett.101.185502

published as Phys. Rev. Lett. 101, 185502 (2008) · 5 pages, 3 figures

arxiv created 2007/12/21 · openalex publication_date 2008/10/28 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

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.

Citations

• Generalized Gradient Approximation Made Simple
• Rationale for mixing exact exchange with density functional approximations

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