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Oxygen behavior in NiO

Mohamed Kamal, Y. Debza, J. Hugel

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Abstract

Abstract The behavior of the 2p functions is studied in NiO within the local spin density approximation (LSDA) based on an LCAO representation. The ionicity is related to the spatial extension of the 2p orbitals and increases when the oxygen orbitals spread out. The corrected LSDA + U version enhances both the ionicity and the spin moment. As a result the intrasite Coulomb interaction U shrinks the d orbitals and extends the 2p functions.

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What this paper is about

Abstract The behavior of the 2p functions is studied in NiO within the local spin density approximation (LSDA) based on an LCAO representation. The ionicity is related to the spatial extension of the 2p orbitals and increases when the oxygen orbitals spread out. The corrected LSDA + U version enhances both the ionicity and the spin moment. As a result the intrasite Coulomb interaction U shrinks the d orbitals and extends the 2p functions.

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Available abstract

Abstract The behavior of the 2p functions is studied in NiO within the local spin density approximation (LSDA) based on an LCAO representation. The ionicity is related to the spatial extension of the 2p orbitals and increases when the oxygen orbitals spread out. The corrected LSDA + U version enhances both the ionicity and the spin moment. As a result the intrasite Coulomb interaction U shrinks the d orbitals and extends the 2p functions.

Key concepts: Linear combination of atomic orbitals, Atomic orbital, Coulomb, Non-blocking I/O, Extension (predicate logic), Oxygen, Condensed matter physics, Chemistry

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