First principles study of the multiferroics BiFeO$_{3}$, Bi$_{2}$FeCrO$_{6}$, and BiCrO$_{3}$: Structure, polarization, and magnetic ordering temperature

Pio Baettig; Claude Ederer; Nicola A. Spaldin

doi:10.1103/PhysRevB.72.214105

paper

First principles study of the multiferroics BiFeO $_{3}$ , Bi $_{2}$ FeCrO $_{6}$ , and BiCrO $_{3}$ : Structure, polarization, and magnetic ordering temperature

arXiv:cond-mat/0508362 · doi:10.1103/PhysRevB.72.214105

Abstract

We present results of an {\it ab initio} density functional theory study of three bismuth-based multiferroics, BiFeO $_{3}$ , Bi $_{2}$ FeCrO $_{6}$ , and BiCrO $_{3}$ . We disuss differences in the crystal and electronic structure of the three systems, and we show that the application of the LDA+ $U$ method is essential to obtain realistic structural parameters for Bi $_{2}$ FeCrO $_{6}$ . We calculate the magnetic nearest neighbor coupling constants for all three systems and show how Anderson's theory of superexchange can be applied to explain the signs and relative magnitudes of these coupling constants. From the coupling constants we then obtain a mean-field approximation for the magnetic ordering temperatures. Guided by our comparison of these three systems, we discuss the possibilities for designing a multiferroic material with large magnetization above room temperature.

arXiv comment8 Pages, 4 Figures

First principles study of the multiferroics BiFeO $_{3}$ , Bi $_{2}$ FeCrO $_{6}$ , and BiCrO $_{3}$ : Structure, polarization, and magnetic ordering temperature

Abstract

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Cited by in corpus (49)

First principles study of the multiferroics BiFeO3​, Bi2​FeCrO6​, and BiCrO3​: Structure, polarization, and magnetic ordering temperature

Abstract

References in corpus (5)

Cited by in corpus (49)

First principles study of the multiferroics BiFeO $_{3}$ , Bi $_{2}$ FeCrO $_{6}$ , and BiCrO $_{3}$ : Structure, polarization, and magnetic ordering temperature