Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101933
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dc.contributor.authorShorikov, A. O.en
dc.contributor.authorRoizen, V. V.en
dc.contributor.authorOganov, A. R.en
dc.contributor.authorAnisimov, V. I.en
dc.date.accessioned2021-08-31T15:00:44Z-
dc.date.available2021-08-31T15:00:44Z-
dc.date.issued2018-
dc.identifier.citationRole of temperature and Coulomb correlation in the stabilization of the CsCl-type phase in FeS under pressure / A. O. Shorikov, V. V. Roizen, A. R. Oganov, et al. — DOI 10.1103/PhysRevB.98.094112 // Physical Review B. — 2018. — Vol. 98. — Iss. 9. — 094112.en
dc.identifier.issn24699950-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85053900165&doi=10.1103%2fPhysRevB.98.094112&partnerID=40&md5=02c3d06a876b1b36a70bfbe3ed5b358b
dc.identifier.otherhttp://arxiv.org/pdf/1711.00898m
dc.identifier.urihttp://hdl.handle.net/10995/101933-
dc.description.abstractThe iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of the Earth and of terrestrial planets. Yet, there is a paradox about high-pressure stability of FeS: ab initio global optimization (at DFT level) predicts a Pmmn phase (with a distorted rocksalt structure) to be stable at pressures above ∼120 GPa, which has not yet been observed in the experiments, which instead revealed a CsCl-type phase which, according to density functional calculations, should not be stable. Using quasiharmonic free energy calculations and dynamical mean-field theory, we show that this apparent discrepancy is removed by proper account of electron correlations and entropic effects. © 2018 American Physical Society.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhys. Rev. B2
dc.sourcePhysical Review Ben
dc.titleRole of temperature and Coulomb correlation in the stabilization of the CsCl-type phase in FeS under pressureen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1103/PhysRevB.98.094112-
dc.identifier.scopus85053900165-
local.contributor.employeeShorikov, A.O., M.N. Miheev Institute of Metal Physics of Ural, Branch of Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeRoizen, V.V., Moscow Institute of Physics and Technology, 9 Institutskiy per., Dolgoprudny, Moscow Region, 141701, Russian Federation
local.contributor.employeeOganov, A.R., Moscow Institute of Physics and Technology, 9 Institutskiy per., Dolgoprudny, Moscow Region, 141701, Russian Federation, Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow, 143026, Russian Federation
local.contributor.employeeAnisimov, V.I., M.N. Miheev Institute of Metal Physics of Ural, Branch of Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.issue9-
local.volume98-
local.contributor.departmentM.N. Miheev Institute of Metal Physics of Ural, Branch of Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation
local.contributor.departmentUral Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.departmentMoscow Institute of Physics and Technology, 9 Institutskiy per., Dolgoprudny, Moscow Region, 141701, Russian Federation
local.contributor.departmentSkolkovo Institute of Science and Technology, 3 Nobel Street, Moscow, 143026, Russian Federation
local.identifier.pure7904512-
local.identifier.pure78ddc6ee-5bf7-4a1c-aa6e-e46b2b309598uuid
local.description.order094112-
local.identifier.eid2-s2.0-85053900165-
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