Hartree-Fock cluster investigation of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi mathvariant="normal">Zn</mml:mi></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>67</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>nuclear quadrupole interaction in zinc oxide

Mitchell, Dale W.; Sulaiman, Shukri; Sahoo, Narayan; Das, T. P.; Potzel, W.; Kalvius, G. M.

doi:10.1103/physrevb.44.6728

Cited by 28 publications

(7 citation statements)

References 26 publications

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“…Some additional calculations were performed at the MP2 and CI level, without any qualitative differences. We investigated the effect of both polarization and diffuse functions as both types of functions have been used in the past to study ionic and partially ionic crystals. − …”

Section: Methodsmentioning

confidence: 99%

Single-Crystal ²⁷Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

Bryant

Harwell

et al. 1999

J. Phys. Chem. A

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Andalusite, Al2SiO5, contains 5- and 6-coordinate aluminum sites, and is a preeminent model for 27Al NMR spectroscopy. We describe a combined NMR, crystallography, and theory project: single-crystal 27Al NMR spectra at 298 K, the crystal structure of andalusite at 115 K, and electric field gradient calculations. The low-symmetry 5-coordinate site is a stiff test of the computational methods. In addition, the chemical shift tensor is measured for the 5-coordinate site. The small body of 27Al NMR data, especially for rare 5-coordinate sites, inspires the calculation of NMR parameters. We explore the accuracy of two approaches for 27Al EFG calculations: first, ab initio molecular orbital calculations of small clusters embedded in an array of point charges; second, full-potential linearized augmented plane wave density functional calculations of the crystal. The agreement between the experimental EFG orientation and that from the full-crystal density functional theory is remarkably close, differing by only 0.17° for the 6-coordinate site and 1.56° for the 5-coordinate site. The calculated value of C q is in error by −0.254 MHz for the 5-coordinate site. The embedded cluster molecular orbital results are significantly less accurate, with orientation errors exceeding 45°.

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Section: Methodsmentioning

confidence: 99%

Single-Crystal ²⁷Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

Bryant

Harwell

et al. 1999

J. Phys. Chem. A

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“…The asymmetry parameter η is given by (V x ‘ x ‘ − V y ‘ y ‘ )/V z ‘ z ‘ . It is worthwhile to remark here that, since in our calculations we deal with all the electrons in the molecule in molecular orbital states, Sternheimer antishielding effects are directly included, obviating the need to incorporate them through Sternheimer antishielding parameters.…”

Section: Methodsmentioning

confidence: 99%

Electronic Structure Investigation and Nuclear Quadrupole Interactions in β-HMX

1997

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The nuclear quadrupole coupling constants (e 2 qQ) and asymmetry parameters (η) for the 14 N nuclei in the β-HMX molecule are investigated by the Hartree-Fock-Roothaan variational procedure. For the two pairs of equivalent nuclei in the ring positions, the theoretical values are found to be -5.936 and -6.069 MHz for e 2 qQ and 0.432 and 0.490 for η, which are in good agreement with the corresponding experimentally observed magnitudes of 5.791 and 6.025 MHz for e 2 qQ and the values 0.4977 and 0.5180 for η obtained from singlecrystal measurements by the nuclear quadrupole resonance technique. Possible factors that could further improve the already close quantitative agreement between theory and experiment are also discussed. For the NO 2 groups in the peripheral positions the calculated values for e 2 qQ were found to be 1.442 and 1.369 for the two pairs of equivalent 14 N nuclei, substantially smaller than for the ring nuclei, while for η the corresponding values of 0.553 and 0.571 are close to those for the ring nuclei. Experimental values obtained for the magnitudes of e 2 qQ for 14 N in the NO 2 groups are found to be 0.840 and 0.806 MHz, the corresponding η being 0.42 and 0.48. Reasons for the weaker agreement with experiment, in contrast to the case of ring 14 N nuclei, are suggested, the principal one being the possibility of strong intermolecular bonding between the oxygen ligands of the NO 2 groups and hydrogens in neighboring molecules. Calculated values of e 2 qQ and η for 17 O and 2 H are presented for the β-HMX molecule with the hope that experimental values will become available for them in future for comparison with theory, allowing one to test whether the intermolecular interactions between oxygen and hydrogen atoms also influence their nuclear quadrupole interaction parameters.

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“…For ionic compounds, the customary practice to treat the boundary conditions is to embed the cluster with a finite number of point charges that would reproduce the correct Madelung potentials [40]. ZnO has both ionic and covalent character in its bonding.…”

Section: Muon Sites In Metallic Systems: Pnictide Superconductorsmentioning

confidence: 99%

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

et al. 2013

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One of the most fundamental limitations of a muon-spin relaxation experiment can be the lack of knowledge of the implantation site of the muon and the uncertainty about the muon's perturbation of its host. Here we review some of the work done on the 'muon site problem' in the solid state and highlight some recent applications of electronic structure calculations that have successfully characterized the quantum states of muons in a number of insulating compounds containing fluorine, in a number of pnictide superconductors, and in ZnO. arXiv:1307.0651v1 [cond-mat.str-el]

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Hartree-Fock cluster investigation ofZn67nuclear quadrupole interaction in zinc oxide

Cited by 28 publications

References 26 publications

Single-Crystal ²⁷Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

Single-Crystal ²⁷Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

Electronic Structure Investigation and Nuclear Quadrupole Interactions in β-HMX

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

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Hartree-Fock cluster investigation ofZn67nuclear quadrupole interaction in zinc oxide

Cited by 28 publications

References 26 publications

Single-Crystal 27Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

Single-Crystal 27Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

Electronic Structure Investigation and Nuclear Quadrupole Interactions in β-HMX

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

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Product

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Single-Crystal ²⁷Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site

Single-Crystal ²⁷Al NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assignment for a 5-Coordinate Aluminum Site