Calculation and Comparison of Electronic, Vibrational, Polarization, and Magnetic Properties of Double Perovskites CaMnTi2O6 and CaFeTi2O6

Тип публикации: статья из журнала

Год издания: 2019

Идентификатор DOI: 10.1134/S1063776119110013

Аннотация: Abstract: Vibrational, polarization, magnetic, and electronic properties of double perovskites CaMnTi2O6 and CaFeTi2O6 with a rare type of “column” ordering of divalent metal cations have been calculated based on the density functional theory. Analysis of the crystal lattice dynamics for paraelectric phase P42/nmc of both compounds has revealed that ferroelectric instability exists only in CaMnTi2O6. It is found that the structure distortion of the paraphrase of CaMnTi2O6 in the eigenvector of the unstable polar mode leads to a structure with the P42/nmc space group. The calculated spontaneous polarization for the ferroelectric phase of CaMnTi2O6 is Ps = 25 μC/cm2. The spin-polarization calculations have shown that the ground state is ferromagnetic in the CaFeTi2O6 crystal and antiferromagnetic in the CaMnTi2O6 crystal. The exchange interaction constants have been calculated using the Heisenberg model and the mean field approximation; the phase transition temperature for each compound has been estimated. © 2019, Pleiades Publishing, Inc.

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Издание

Журнал: Journal of Experimental and Theoretical Physics

Выпуск журнала: Vol. 129, Is. 6

Номера страниц: 1036-1044

ISSN журнала: 10637761

Издатель: Pleiades Publishing

Авторы

  • Andryushin N.D. (Russian Acad Sci, Fed Res Ctr Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, RussiaArticle)
  • Zinenko V.I (Russian Acad Sci, Fed Res Ctr Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia)
  • Pavlovskii M.S. (Russian Acad Sci, Fed Res Ctr Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia)
  • Shinkorenko A.S. (Russian Acad Sci, Fed Res Ctr Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia)

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