First-principle study on bonding mechanism of ZnO by LDA+U method

Zhou, Guoliang; Sun, L. Z.; Zhong, Xiangli; Chen, Xiaoshuang; Wei, Lu; Wang, J.B.

doi:10.1016/j.physleta.2007.03.061

Cited by 50 publications

(11 citation statements)

References 23 publications

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“…This is due to the universal "band gap problem", i.e., the underestimation of the gap within LDA/GGA on the one hand, but also to the too high calculated energies of the d(Zn)-derived bands 36 on the other hand. The inclusion of the U (Zn) term 35,37,38 solves this problem only partially, since the band gap is still underestimated by about 2 eV. For example, we find that when U (Zn)=10 eV is employed the d(Zn) band is at about 8 eV below the valence band maximum (VBM), in agreement with experiment, 35,38-40 but E gap ≈ 1.2 eV is still wrong.…”

Section: B Pure Znosupporting

confidence: 76%

Metastability of Mn3+ in ZnO driven by strong d (Mn) intrashell Coulomb repulsion: Experiment and theory

et al. 2016

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Depopulation of the Mn2+ state in ZnO:Mn upon illumination, monitored by quenching of the Mn 2+ EPR signal intensity, was observed at temperatures below 80 K. Mn 2+ photoquenching is shown to result from the Mn 2+ → Mn 3+ ionization transition, promoting one electron to the conduction band. Temperature dependence of this process indicates the existence of an energy barrier for electron recapture of the order of 1 meV. GGA+U calculations show that after ionization of Mn 2+ a moderate breathing lattice relaxation in the 3+ charge state occurs, which increases energies of d(Mn) levels. At its equilibrium atomic configuration, Mn 3+ is metastable since the direct capture of photo-electron is not possible. The metastability is mainly driven by the strong intra-shell Coulomb repulsion between d(Mn) electrons. Both the estimated barrier for electron capture and the photoionization energy are in good agreement with the experimental values.

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Section: B Pure Znosupporting

confidence: 76%

Metastability of Mn3+ in ZnO driven by strong d (Mn) intrashell Coulomb repulsion: Experiment and theory

et al. 2016

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“…In order to analyze the bonding mechanism quantitatively, the Bader analysis based on the AIM theory [37][38][39] was used to describe charge transfer quantitatively. In this approach, each atom of a crystal is surrounded by an effective surface that runs through minima of the charge density, and the total charge of an atom (socalled Bader charge, Q B ) is determined by the integration within this region [40].…”

Section: Electronic Structural Properties and Bonding Mechanism In Comentioning

confidence: 99%

Stability and electronic structure of the Co–P compounds from first-principle calculations

Yang

Liu

Wang

et al. 2011

Journal of Alloys and Compounds

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“…39,40 A stable FM solution can be obtained by implementing the LSDAþU method to the localized Gd 4f states. 41 Similarly, considering the on-site Coulomb interaction U for the Zn 3d sates can influence the bonding mechanism 31 and bandgap in ZnO. 30 The influence of the U parameter on the values of magnetic moment in the Gd atom (MM Gd ) is shown in Table I.…”

Section: Magnetismmentioning

confidence: 99%

Ab initio investigation on the magnetic ordering in Gd doped ZnO

Bantounas

Goumri‐Said

Kanoun

et al. 2011

Journal of Applied Physics

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The current study investigates the magnetic properties of the GdxZn1-xO, with x=0.0625 and 0.0185, doped semiconductor using the full potential (linearized) augmented plane wave plus local orbital method. We show that in contrast to the findings of Shi et al. [J. Appl. Phys. 106, 023910 (2009)], the implementation of the Hubbard U parameter to the Gd f states favors an antiferromagnetic phase in both wurtzite GdO and GdxZn1-xO. Spin polarized calculations on GdxZn1-xO indicate that, even if a ferromagnetic ground state were favored, the magnetic influence of Gd in a perfect ZnO wurtzite lattice is highly localized and limited to the first three nearest neighboring O atoms. Increasing the supercell size and thus diluting the concentration of Gd within the ZnO matrix does not show any changes in the net magnetic moment between these three O atoms nor in the remaining lattice sites, indicating that sizing effects do not influence the range of matrix polarization. We conclude that the localized Gd induced polarization can not account for long range magnetic ordering in a defect-free ZnO wurtzite lattice.

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First-principle study on bonding mechanism of ZnO by LDA+U method

Cited by 50 publications

References 23 publications

Metastability of Mn3+ in ZnO driven by strong d (Mn) intrashell Coulomb repulsion: Experiment and theory

Metastability of Mn3+ in ZnO driven by strong d (Mn) intrashell Coulomb repulsion: Experiment and theory

Stability and electronic structure of the Co–P compounds from first-principle calculations

Ab initio investigation on the magnetic ordering in Gd doped ZnO

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