Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102144
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dc.contributor.authorKeshavarz, S.en
dc.contributor.authorKvashnin, Y. O.en
dc.contributor.authorRodrigues, D. C. M.en
dc.contributor.authorPereiro, M.en
dc.contributor.authorDi, Marco, I.en
dc.contributor.authorAutieri, C.en
dc.contributor.authorNordström, L.en
dc.contributor.authorSolovyev, I. V.en
dc.contributor.authorSanyal, B.en
dc.contributor.authorEriksson, O.en
dc.date.accessioned2021-08-31T15:02:06Z-
dc.date.available2021-08-31T15:02:06Z-
dc.date.issued2017-
dc.identifier.citationExchange interactions of CaMnO3 in the bulk and at the surface / S. Keshavarz, Y. O. Kvashnin, D. C. M. Rodrigues, et al. — DOI 10.1103/PhysRevB.95.115120 // Physical Review B. — 2017. — Vol. 95. — Iss. 11. — 115120.en
dc.identifier.issn24699950-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85014852722&doi=10.1103%2fPhysRevB.95.115120&partnerID=40&md5=4bad5790a143c980f8c27528c6a51325
dc.identifier.otherhttp://arxiv.org/pdf/1610.07808m
dc.identifier.urihttp://hdl.handle.net/10995/102144-
dc.description.abstractWe present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Jij's) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower-energy magnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W. E. Pickett, Phys. Rev. Lett. 83, 4184 (1999)PRLTAO0031-900710.1103/PhysRevLett.83.4184] suggested that this coupling is ferromagnetic and gives rise to the spin-flip (SF) process on the surface of CMO. In our work, we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G-type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons. © 2017 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.titleExchange interactions of CaMnO3 in the bulk and at the surfaceen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1103/PhysRevB.95.115120-
dc.identifier.scopus85014852722-
local.contributor.employeeKeshavarz, S., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.employeeKvashnin, Y.O., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.employeeRodrigues, D.C.M., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden, Faculdade de Física, Universidade Federal Do Pará, Belém, Pará, CEP 66075-110, Brazil
local.contributor.employeePereiro, M., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.employeeDi Marco, I., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.employeeAutieri, C., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.employeeNordström, L., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.employeeSolovyev, I.V., National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan, Department of Theoretical Physics and Applied Mathematics, Ural Federal University, Mira Street 19, Ekaterinburg, 620002, Russian Federation
local.contributor.employeeSanyal, B., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.employeeEriksson, O., Uppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.issue11-
local.volume95-
local.contributor.departmentUppsala University, Department of Physics and Astronomy, Division of Materials Theory, Box 516, Uppsala, SE-751 20, Sweden
local.contributor.departmentFaculdade de Física, Universidade Federal Do Pará, Belém, Pará, CEP 66075-110, Brazil
local.contributor.departmentNational Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan
local.contributor.departmentDepartment of Theoretical Physics and Applied Mathematics, Ural Federal University, Mira Street 19, Ekaterinburg, 620002, Russian Federation
local.identifier.pure1690877-
local.identifier.pure9aebe2b2-3a4b-49e3-a6c2-a49c8139eb8buuid
local.description.order115120-
local.identifier.eid2-s2.0-85014852722-
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