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 compoundsПоказать полностьюhas 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.
Журнал: Journal of Experimental and Theoretical Physics
Выпуск журнала: Vol. 129, Is. 6
Номера страниц: 1036-1044
ISSN журнала: 10637761
Издатель: Pleiades Publishing