Application of the self-interaction correction to transition-metal oxides

Szotek, Z.; Temmerman, W. M.; Winter, H.

doi:10.1103/physrevb.47.4029

Cited by 229 publications

(135 citation statements)

References 19 publications

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“…This leads to a greatly improved description of static Coulomb correlation effects over the LSD approximation. Demonstrations of the advantages of the SIC approach have been made in studies of the Hubbard model, 19,20 in applications to 3d oxides such as monoxides, 15,16 high-temperature cuprates, [21][22][23] magnetite, 24 f-electron systems, 25,26 and solid hydrogen. 27 In the SIC-LSD method it is necessary to minimize the total energy with respect to the number of localized electrons which also leads to a determination of the nominal valence defined as the integer number of electrons available for band formation…”

Section: Sic-lsdmentioning

confidence: 99%

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Half-metallic to insulating behavior of rare-earth nitrides

et al. 2004

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The electronic structure of the rare-earth nitrides is studied systematically using the ab initio self-interaction corrected local-spin-density approximation. This approach allows both a localized description of the rare-earth f electrons and an itinerant description of the valence electrons. Localizing different numbers of f electrons on the rare-earth atom corresponds to different valencies, and the total energies can be compared, providing a first-principles description of valence. We show that these materials have a broad range of electronic properties including forming a different class of half-metallic magnets with high magnetic moments, and are strong candidates for applications in spin-filtering devices.

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Section: Sic-lsdmentioning

confidence: 99%

“…4,15,16 In this scheme the spurious selfinteraction of each occupied state, which is inherent in any local approximation to density-functional theory, 17,18 is subtracted from the conventional LSD approximation to the total-energy functional…”

Section: Sic-lsdmentioning

confidence: 99%

Half-metallic to insulating behavior of rare-earth nitrides

et al. 2004

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“…To evaluate the efficacy of local density functionals in treating the present material, we have calculated the properties of bulk Cr 2 O 3 within both LDA and LSDA as parameterized in [17] and [18], respectively. These results (Section III A) show that LSDA gives a description far superior to the LDA and also gives results better than those reported in the literature for unrestricted HartreeFock (UHF) calculations [13].…”

Section: Methodsmentioning

confidence: 99%

Ab Initio Study of Magnetic Structure and Chemical Reactivity of Cr₂O₃ and Its (0001) Surface

2000

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We present the first ab initio density functional theory study of the oxygen-terminated Cr2O3 (0001) surface within the local spin-density approximation (LSDA). We find that spin plays a critical role for even the most basic properties of Cr2O3 such as the structure and mechanical response of the bulk material. The surface exhibits strong relaxations and changes in electronic and magnetic structure with important implications for the chemical reactivity and unusual spin-dependent catalytic activity of the surface. Unlike the bulk, the outermost chromium bilayer is ferromagnetically ordered, and the surface oxygen layer exhibits appreciable net spin polarization in the opposite sense. Surprisingly, despite this ferrimagnetic order, the chemically important states near the Fermi level exhibit ferromagnetic order and thus favor electronic spin alignment of species interacting with the surface. Finally, we also find a high density of unoccupied electronic surface states available to participate in the chemical reactivity of the surface.

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“…This leads to a significant decrease in accuracy for the description of a wide range of physical processes and observables (e.g., References [11,12] and references therein). The self-interaction in particular affects systems in which some orbitals are localized and others are not [13,14], which typically is the case for systems containing d-electrons [6].…”

Section: Introductionmentioning

confidence: 99%

“…For instance, the characterization of systems containing transition metals makes high demands on the density-functional approximation that is put to task [5]. The problems of describing systems with localized d- [6,7] or f -electrons [8] are often attributed to electronic self-interaction (SI) [9,10]: Most practical density functionals, and in particular the semilocal ones, include an erroneous interaction of an electron with itself. This leads to a significant decrease in accuracy for the description of a wide range of physical processes and observables (e.g., References [11,12] and references therein).…”

Section: Introductionmentioning

confidence: 99%

The Influence of One-Electron Self-Interaction on d-Electrons

Schmidt

Kümmel

2016

Computation

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Abstract:We investigate four diatomic molecules containing transition metals using two variants of hybrid functionals. We compare global hybrid functionals that only partially counteract self-interaction to local hybrid functionals that are designed to be formally free from one-electron self-interaction. As d-orbitals are prone to be particularly strongly influenced by self-interaction errors, one may have expected that self-interaction-free local hybrid functionals lead to a qualitatively different Kohn-Sham density of states than global hybrid functionals. Yet, we find that both types of hybrids lead to a very similar density of states. For both global and local hybrids alike, the intrinsic amount of exact exchange plays the dominant role in counteracting electronic self-interaction, whereas being formally free from one-electron self-interaction seems to be of lesser importance.

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Application of the self-interaction correction to transition-metal oxides

Cited by 229 publications

References 19 publications

Half-metallic to insulating behavior of rare-earth nitrides

Half-metallic to insulating behavior of rare-earth nitrides

Ab Initio Study of Magnetic Structure and Chemical Reactivity of Cr₂O₃ and Its (0001) Surface

The Influence of One-Electron Self-Interaction on d-Electrons

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Application of the self-interaction correction to transition-metal oxides

Cited by 229 publications

References 19 publications

Half-metallic to insulating behavior of rare-earth nitrides

Half-metallic to insulating behavior of rare-earth nitrides

Ab Initio Study of Magnetic Structure and Chemical Reactivity of Cr2O3 and Its (0001) Surface

The Influence of One-Electron Self-Interaction on d-Electrons

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Product

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Ab Initio Study of Magnetic Structure and Chemical Reactivity of Cr₂O₃ and Its (0001) Surface