dc.contributor.author | SANVITO, STEFANO | en |
dc.contributor.author | ARCHER, THOMAS DAVID | en |
dc.date.accessioned | 2011-09-30T16:40:05Z | |
dc.date.available | 2011-09-30T16:40:05Z | |
dc.date.issued | 2011 | en |
dc.date.submitted | 2011 | en |
dc.identifier.citation | T. Archer, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari and P. Majumdar, Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods, Physical Review B - Condensed Matter and Materials Physics, 84, 11, 2011, 115114 | en |
dc.identifier.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/59736 | |
dc.description | PUBLISHED | en |
dc.description.abstract | The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian Monte Carlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g., plane waves versus atomic orbitals). | en |
dc.description.sponsorship | Work supported in part by the European Union FP7 program and Department of Science and Technology of India under the joint Eu-India project "ATHENA" (Grant No. 233553), the Italian Institute of Technology under Project NEWDFESCM, the Italian Ministry of University and Research under PRIN Project No. 2008FJZ23S (Project "2-DEG FOXI"), the Fondazione Banco di Sardegna via a 2008-10 grant, CASPUR supercomputing center, and Consorzio Cybersar. Supercomputer time in Austria was provided by the Vienna Scientific Cluster. Pinaki Majumdar acknowledges support through a DAE-SRC Research Investigator Award. C.D. Pemmaraju acknowledges the Science Foundation of Ireland for financial support (Grant No. 07/IN.1/I945). Computer time in Ireland was provided by the HEA IITAC project managed by the Trinity Center for High Performance Computing and by ICHEC. | en |
dc.format.extent | 115114 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B - Condensed Matter and Materials Physics | en |
dc.relation.ispartofseries | 84 | en |
dc.relation.ispartofseries | 11 | en |
dc.rights | Y | en |
dc.subject | Physical chemistry | en |
dc.subject | INELASTIC NEUTRON-SCATTERING | en |
dc.subject | DENSITY-FUNCTIONAL THEORY | en |
dc.subject | SPIN-WAVES | en |
dc.title | Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/archert | en |
dc.identifier.rssinternalid | 75172 | en |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/233553 | |
dc.rights.ecaccessrights | OpenAccess | |
dc.identifier.rssuri | http://dx.doi.org/10.1103/PhysRevB.84.115114 | en |
dc.contributor.sponsor | European Commission | en |
dc.contributor.sponsorGrantNumber | 233553 | en |