Lattice self-potentials and madelung constants for some compounds

Gool, W. van; Piken, A. G.

doi:10.1007/bf00550650

Cited by 149 publications

(26 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although often ignored, the VR(r) potential is the actual responsible for the ground state of K2ZnF4:Cu 2+ 56 or the different color displayed by ruby, emerald or alexandrite gemstones 57 . Calculations have been performed by means of the Ewald method 58,59 , following the procedure described in 57 . In these calculations we have used the ionic charges obtained in the first-principles geometry optimizations.…”

Section: Methodsmentioning

confidence: 99%

Changing the Usual Interpretation of the Structure and Ground State of Cu²⁺-Layered Perovskites

et al. 2018

View full text Add to dashboard Cite

 Users may download and print one copy of any publication from the public portal for the purpose of private study or research.  You may not further distribute the material or use it for any profit-making activity or commercial gain  You may freely distribute the URL identifying the publication in the public portal If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.

show abstract

Section: Methodsmentioning

confidence: 99%

Changing the Usual Interpretation of the Structure and Ground State of Cu²⁺-Layered Perovskites

et al. 2018

View full text Add to dashboard Cite

show abstract

“…where v is the equivalent volume of the reaction product which forms by the transport of one mole of La3 ions .--J--D;a(T) J aO,dp.L, [18] [3] [4] log P02 [5] [61 [11] The concentration of lanthanum vacancies is proportional to P'6 and a4203. Substituting Eq.…”

Section: Ut31mentioning

confidence: 99%

Solid‐State Reaction Kinetics of LaCrO3 from the Oxides and Determination of La3 + Diffusion Coefficient

Akashi

Nanko

Maruyama

et al. 1998

J. Electrochem. Soc.

View full text Add to dashboard Cite

The parabolic rate constant for the solid-state reaction of 1/2La2O3 + 1/2Cr2O, = LaCrO3 was measured at temperatures between 1483 and 1688 K in air and at 1695 K in oxygen pressures between 2.1 X i0 and 1.5 X 10 Pa. According to Wagner's theory, the diffusion coefficient of La in LaCrO3 was evaluated using the parabolic rate constant and the standard Gibbs energy change of the reaction. The oxygen pressure dependence of the diffusion coefficient is given by D,s./m2 s' = 4.5 X l0' (P02/Pa)31'6 a03 + 1.6 x 1016 a0 (T = 1695 K)where acr,o is the activity of Cr203 and P0 is the oxygen pressure. The temperature dependence of the diffusion coefficient of lanthanum ion in LaCrO3 is given by 2 -' -l ( 480 kJ mol' 316 18 D /m s = a3 x 10 expl -

show abstract

“…Finally, the image charge corrections for charged vacancies proposed by Lany and Zunger 57 have been computed from which are added to the calculated formation energies. In Equation 8 , α M is the Madelung constant of a perovskite-like structure 58 , ε is the experimental dielectric constant of CZO 59 and L is edge of the structure used for simulating charged vacancy defects in CZO. The calculated formation energies at points A, B, C, D and X for neutral and fully-charged vacancy defects are displayed in Fig.…”

Section: Resultsmentioning

confidence: 99%

Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3

Alay-e-Abbas

Nazir

Cottenier

et al. 2017

Sci Rep

View full text Add to dashboard Cite

Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO3. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZrO3 upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies. The calculated electronic properties indicate that hole-doped state can be achieved in charge neutral Ca vacancy containing CaZrO3 under oxidation condition, while reduction condition allows to control the electrical conductivity of CaZrO3 depending on the charge state and concentration of oxygen vacancies. The clustering of neutral oxygen vacancies in CaZrO3 is examined as well. This provides useful information for tailoring the electronic properties of this material. We show that intentional incorporation of various forms of intrinsic vacancy defects in CaZrO3 allows to considerably modify its electronic properties, making this material suitable for a wide range of applications.

show abstract

Lattice self-potentials and madelung constants for some compounds

Cited by 149 publications

References 13 publications

Changing the Usual Interpretation of the Structure and Ground State of Cu²⁺-Layered Perovskites

Changing the Usual Interpretation of the Structure and Ground State of Cu²⁺-Layered Perovskites

Solid‐State Reaction Kinetics of LaCrO3 from the Oxides and Determination of La3 + Diffusion Coefficient

Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3

Contact Info

Product

Resources

About

Lattice self-potentials and madelung constants for some compounds

Cited by 149 publications

References 13 publications

Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

Solid‐State Reaction Kinetics of LaCrO3 from the Oxides and Determination of La3 + Diffusion Coefficient

Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3

Contact Info

Product

Resources

About

Changing the Usual Interpretation of the Structure and Ground State of Cu²⁺-Layered Perovskites

Changing the Usual Interpretation of the Structure and Ground State of Cu²⁺-Layered Perovskites