Stable<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mn /><mml:mo>[</mml:mo><mml:mi mathvariant="normal">Li</mml:mi><mml:mo>]</mml:mo><mml:mn /></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Defects in MgO Single Crystals

Abraham, M. M.; Chen, Y.; Boatner, L. A.; Reynolds, Robert W.

doi:10.1103/physrevlett.37.849

Cited by 92 publications

(60 citation statements)

References 14 publications

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“…As Li + is negatively charged relative to the Mg ++ that it replaces, there is a Coulomb attraction for positive mobile charges, and at low temperatures an oxygen 2p hole is localized on the near neighbours of the Li defect. The holes are provided by high energy irradiation or by quenching [16]. EPR [15,17,18] and ENDOR [19] find a negative hyperfine field on the Li nucleus [20,21], and a significant anisotropy due to relaxation of the lattice with respect to the Li + -O − axis, breaking local cubic symmetry [15,19].…”

Section: Resultsmentioning

confidence: 99%

⁸Li⁺β-NMR in the Cubic Insulator MgO

MacFarlane¹,

Parolin²,

Cortie³

et al. 2014

J. Phys.: Conf. Ser.

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Section: Resultsmentioning

confidence: 99%

⁸Li⁺β-NMR in the Cubic Insulator MgO

MacFarlane¹,

Parolin²,

Cortie³

et al. 2014

J. Phys.: Conf. Ser.

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“…Using the Hartree-Fock (HF) method leads to localization of the Li valence electron on one nearest-neighbor O atom and as a consequence the distance between the Li atom and this O atom is elongated with respect to the equilibrium MgO bulk interatomic distance. Indication (but no rigorous proof) for this has also been found in electron paramagnetic resonance spectroscopy (EPR) and electron nuclear double resonance spectroscopy (ENDOR) experiments by Abraham et al [22,23]. In this work, three different starting geometries have been tested for the HSE06 geometry relaxation: (i) the relaxed symmetric PBE structure, (ii) a structure where the Li atom has approached one of its nearest-neighbor O atoms, according to the equilibrium structure found in Ref.…”

Section: Methodsmentioning

confidence: 99%

Defect complexes in Li-doped MgO

et al. 2015

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Magnesium oxide (MgO) is used in a variety of industrial applications due to its low cost and structural stability. In heterogeneous catalysis, MgO and Li-doped MgO have been studied as catalysts for the oxidative coupling of methane. In this work, we analyze the structure and stability of defect complexes comprising Li dopants and oxygen vacancies in MgO, combining scanning tunneling microscopy, photon-emission experiments, and density-functional theory computations. The experimental results strongly indicate that after annealing Li-doped MgO to temperatures of 600 K and higher, Li evaporates from the surface, but Li defects, such as substitutional defects, interstitials, or defect complexes comprising Li remain in the bulk. Our calculations show that bulk defect complexes containing F 2+ color centers, that have donated their two electrons to two adjacent Li defects, are the most stable configurations at realistic pressure and temperature conditions.

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“…[Li] 0 center (a substitutional Li + ion with a hole trapped in one of the six adjacent oxygen ions) [9,10,11]. This defect absorbs light at 1.8 eV [11].…”

Section: Introductionmentioning

confidence: 99%

p-type semiconducting properties in lithium-doped MgO single crystals

et al. 2002

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The phenomenally large enhancement in conductivity observed when Li-doped MgO crystals are oxidized at elevated temperatures was investigated by dc and ac electrical measurements in the temperature interval 250-673 K. The concentration of [Li] 0 centers (Li + ions each with a trapped hole) resulting from oxidation was monitored by optical absorption measurements.At low electric fields, dc measurements reveal blocking contacts. At high fields, the I − V characteristic is similar to that of a diode connected in series with the bulk resistance of the sample.

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Stable[Li]0Defects in MgO Single Crystals

Cited by 92 publications

References 14 publications

⁸Li⁺β-NMR in the Cubic Insulator MgO

⁸Li⁺β-NMR in the Cubic Insulator MgO

Defect complexes in Li-doped MgO

p-type semiconducting properties in lithium-doped MgO single crystals

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Stable[Li]0Defects in MgO Single Crystals

Cited by 92 publications

References 14 publications

8Li+β-NMR in the Cubic Insulator MgO

8Li+β-NMR in the Cubic Insulator MgO

Defect complexes in Li-doped MgO

p-type semiconducting properties in lithium-doped MgO single crystals

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Product

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⁸Li⁺β-NMR in the Cubic Insulator MgO

⁸Li⁺β-NMR in the Cubic Insulator MgO