Quantum Monte Carlo calculations of structural properties of FeO under pressure

Simple item page
dc.creatorKolorenc, Jindrich
dc.creatorMitas, Lubos
dc.date2007-12-21
dc.date.accessioned2026-07-07T10:13:31Z
dc.date.available2026-07-07T10:13:31Z
dc.descriptionWe 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).
dc.description5 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0712.3610
dc.identifierhttp://arxiv.org/abs/0712.3610
dc.identifierPhys. Rev. Lett. 101, 185502 (2008)
dc.identifierdoi:10.1103/PhysRevLett.101.185502
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/172558
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleQuantum Monte Carlo calculations of structural properties of FeO under pressure
dc.typetext

Files

Collections

arXiv