2009
DOI: 10.1103/physrevb.80.014408
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Exchange coupling in transition metal monoxides: Electronic structure calculations

Abstract: An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Néel temperatures TN and spin wave dispersions ar… Show more

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Cited by 124 publications
(141 citation statements)
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“…exchange parameters in the 1:1 HS/LS state [29,30]. The qualitative feature of the exchange parameters is further verified within a model superexchange calculation.…”
Section: Introductionmentioning
confidence: 90%
See 1 more Smart Citation
“…exchange parameters in the 1:1 HS/LS state [29,30]. The qualitative feature of the exchange parameters is further verified within a model superexchange calculation.…”
Section: Introductionmentioning
confidence: 90%
“…Therefore, to map the exchange coupling between the local moments, we use an effective Heisenberg Hamiltonian for the exchange energy of the system [29,30]:…”
Section: Superexchange Interaction In the 1:1 Hs/ls Mixed Statementioning
confidence: 99%
“…A common difference among ab initio theories is the first-and second-nearest-neighbor exchange parameter ratio J 1 =J 2 , which can vary widely from more than 3.5 to less than 0.4 (see, e.g., Table III in Ref. [6]). The present DLM-DFT method, producing essentially Anderson superexchange, predicts J 1 =J 2 ¼ 0.502.…”
Section: Fig 1 Combined Atomic and Magnetic Pdfs Of Mno Atmentioning
confidence: 99%
“…For example, various tight-binding models [2][3][4] and many important implementations of density functional theory (DFT) [5][6][7][8][9][10] that include the effects of strong electron correlations have been tested against MnO. Modern applications of these ab initio methods can successfully determine gross features of MnO, including the average atomic structure, magnetic ordering temperature, and local magnetic moment size.…”
mentioning
confidence: 99%
“…The simple rock-salt structure along with the inability of regular DFT functionals to correctly describe these materials, make NiO and MnO typical benchmark systems to test methods for the calculation of exchange interactions in strongly correlated systems. Beyond the DFT methods such as LDA+U, [34,44,45] hybrid functionals, [46,47] the self-interaction correction, [41,48] GW approximation [49] and dynamical mean-field theory [42,50] have been used successfully to improve the correspondence between calculations and experiments in these materials. [34,42,46,47] In contrast, LSIC overestimates the electron localization, leading to a slight underestimation of the exchange interactions.…”
Section: Niomentioning
confidence: 99%