Studies of variation of interionic distances and crystal field effects in ZnS:V2+ and MgO:Cr3+

Avram, N.M.; Brik, M.G.; Kityk, I.V.

doi:10.1016/j.optmat.2010.04.023

Cited by 12 publications

(2 citation statements)

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“…However, in that calculation, performed at the Hartree–Fock level, the different optical spectrum displayed by such centers is not investigated. This situation thus differs from that for the cubic center formed in MgO:Cr 3+ , which, by virtue of its relative simplicity, has been explored theoretically in more detail. ,− …”

Section: Introductionmentioning

confidence: 95%

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr³⁺in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg²⁺Vacancy

García‐Fernández

et al. 2013

J. Phys. Chem. A

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Despite the importance of vacancies over the properties of insulating oxides its influence on neighboring transition metal ions is far from being understood. This work is devoted to find the origin of various up to now unexplained properties of chromium bounded either to a <100> or a <110> Mg(2+) vacancy in MgO. In these model systems particular attention is paid to understand, by means of ab initio calculations, why the cubic field splitting parameter, 10Dq, is surprisingly 1600 cm(-1) higher for a <100> than for a <110> vacancy, a fact behind the suppression of the sharp (2)E → (4)A2 luminescence in the latter case. Our calculations, which reproduce the main experimental facts, prove that the average Cr(3+)-O(2-) distance is the same within 0.8% for both systems, and thus, the low 10Dq value for a <110> vacancy is shown to be due mainly to the electrostatic potential from the missing Mg(2+) ion, which increases the energy of antibonding t(2g) (∼xy, xz, yz) levels. By contrast, for a <100> Mg(2+) vacancy that potential provides a supplementary increase of the e(g) (∼x(2) - y(2), 3z(2 )- r(2)) level energy and thus of 10Dq. The existence of the (2)E → (4)A2 luminescence for Cr(3+)-doped MgO under perfect cubic symmetry or with a <100> vacancy is shown to be greatly helped by the internal electric field created by the rest of the lattice ions on the CrO6(9-) unit, whose importance is usually ignored. The present results underline the role of ab initio calculations for unveiling the subtle effects induced by a close vacancy on the properties of transition metal ions in oxides. At the same time they stress the failure of the empirical superposition model for deriving the equilibrium geometry of C4v and C2v centers in MgO:Cr(3+).

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Section: Introductionmentioning

confidence: 95%

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr³⁺in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg²⁺Vacancy

García‐Fernández

et al. 2013

J. Phys. Chem. A

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“…A number of works [12][13][14][15][16][17][18][19] employing quantum-mechanical calculations reported the values of n in a rather wide interval from 3.5 to 7.3 , for different systems. This deviations from n = 5 value, predicted by the simple PCM of CF, can be explained by the covalent and exchange effects.…”

Section: Introductionmentioning

confidence: 99%

Jahn–Teller effect in 4T2g excited state of Mn2+:MgO

Avram

Andreici

et al. 2015

Chemical Physics

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Binder-free cupric-ion containing zinc sulfide nanoplates-like structure for flexible energy storage devices

et al. 2023

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Studies of variation of interionic distances and crystal field effects in ZnS:V2+ and MgO:Cr3+

Cited by 12 publications

References 15 publications

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr³⁺in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg²⁺Vacancy

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr³⁺in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg²⁺Vacancy

Jahn–Teller effect in 4T2g excited state of Mn2+:MgO

Binder-free cupric-ion containing zinc sulfide nanoplates-like structure for flexible energy storage devices

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Studies of variation of interionic distances and crystal field effects in ZnS:V2+ and MgO:Cr3+

Cited by 12 publications

References 15 publications

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr3+in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg2+Vacancy

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr3+in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg2+Vacancy

Jahn–Teller effect in 4T2g excited state of Mn2+:MgO

Binder-free cupric-ion containing zinc sulfide nanoplates-like structure for flexible energy storage devices

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Product

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Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr³⁺in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg²⁺Vacancy

Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr³⁺in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg²⁺Vacancy