A deviation from the Coulomb law for interacting microscopic impurities in a perovskite-like lattice

Prosandeyev, S. A.; Riabchinski, A I

doi:10.1088/0953-8984/8/5/001

Cited by 4 publications

(4 citation statements)

References 33 publications

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“…The second region comprises about 2000 atoms. The electric field on these atoms is believed to coincide with the correct asymptotic value obtained in [23].…”

Section: Symmetry Breaking At the Oxygen Vacancy In Oxides Of The Per...supporting

confidence: 64%

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Study of intrinsic point defects in oxides of the perovskite family: I. Theory

Prosandeyev

Fisenko

Riabchinski

et al. 1996

J. Phys.: Condens. Matter

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Special features of atomic vacancies in oxides of the perovskite family have been studied within the framework of the Green function method. It has been shown that, in accordance with experiments, the oxygen vacancy has both shallow and comparatively deep levels corresponding to different charge states. The single-charged oxygen vacancy has a deep level and, hence, it could be a good trap for electrons. We shall show that, owing to interaction with the lattice polarization, an electron is captured by one of the neighbours to the vacancy ions. As a result the single-charged oxygen vacancy proves to be a dipole centre. Peculiarities in the optical absorption spectra connected with the single-charged oxygen vacancy are discussed.

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“…The second region comprises about 2000 atoms. The electric field on these atoms is believed to coincide with the correct asymptotic value obtained in [23].…”

Section: Symmetry Breaking At the Oxygen Vacancy In Oxides Of The Per...supporting

confidence: 64%

“…We shall show that the total energy consisting of these two parts decreases when the point symmetry of V O is broken. Furthermore, we use a correct asymptotic value of the electric field produced by the vacancy [23].…”

Section: Symmetry Breaking At the Oxygen Vacancy In Oxides Of The Per...mentioning

confidence: 99%

Study of intrinsic point defects in oxides of the perovskite family: I. Theory

Prosandeyev

Fisenko

Riabchinski

et al. 1996

J. Phys.: Condens. Matter

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“…Note that this well can be deeper when an electric field is applied. Indeed the field will direct the Ta ions against Li since the Lorentz correction coefficient for the Ta site is of positive sign while for the Li site it is of negative sign [15].…”

Section: Results Of the Computationmentioning

confidence: 99%

“…The same result was further derived in [16], [17] by using a different approach. Some new expressions valid for complex lattices were obtained in [15].…”

Section: Discussionmentioning

confidence: 99%

Alignment of Microscopic Impurities in Incipient Ferroelectrics

Prosandeyev

Vikhnin

Kapphan

1999

phys. stat. sol. (a)

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Periodic boundary conditions were applied to compute polarization in solid solutions of KTaO3 : Li. Supercells of sizes 3 × 3 × 3, 4 × 4 × 4 and 5 × 5 × 5 lattice constants were considered. The polarization energy of the host lattice was found to be very sensitive to the wave vector which corresponds to alignment of the microscopic impurities. This alignment was shown to increase with increasing impurity concentration. This phenomenon can be explained by a strong enhancement of the interaction between the Li dipoles due to the lattice polarization of the incipient ferroelectric KTaO3. The results obtained are consistent with the experiment and consequences stemming from previous cluster computations of other authors.

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