2001
DOI: 10.1016/s0304-8853(01)00445-0
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First principles study of structural, electronic and magnetic interplay in ferroelectromagnetic yttrium manganite

Abstract: We present results of local spin density approximation (LSDA) pseudopotential calculations for the ferroelectromagnet, yttrium manganite (YMnO3). The origin of the differences between ferroelectric and non-ferroelectric perovskite manganites is determined by comparing the calculated properties of yttrium manganite in its ferroelectric hexagonal and non-ferroelectric orthorhombic phases. In addition, orthorhombic YMnO3 is compared with the prototypical non-ferroelectric manganite, lanthanum manganite. We show t… Show more

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Cited by 57 publications
(29 citation statements)
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“…This is one of evidences of the antiferromagnetic and ferroelectricity of the obtained BiFeO 3 powders. The Curie temperature of 828 ℃ was in agreement with references [1] , while the Néel temperature of 301 ℃ was about 70 ℃ lower than reported elsewhere [1] , which are under further investigation.…”
Section: Resultssupporting
confidence: 90%
See 1 more Smart Citation
“…This is one of evidences of the antiferromagnetic and ferroelectricity of the obtained BiFeO 3 powders. The Curie temperature of 828 ℃ was in agreement with references [1] , while the Néel temperature of 301 ℃ was about 70 ℃ lower than reported elsewhere [1] , which are under further investigation.…”
Section: Resultssupporting
confidence: 90%
“…It exhibits rhombohedrally distorted perovskite structure and has antiferromagnetic ordering with Néel temperature (T N ) of about 370 ℃ and ferroelectric properties with a high Curie temperature (T C ) of about 830 ℃ [1] . However, conditions for synthesizing single phase BiFeO 3 were critical by conventional solid-state reaction in bulk materials since the temperature stability range of the phase was very narrow.…”
Section: Introductionmentioning
confidence: 99%
“…PbFe 12 O 19 is the one we are looking for. As the electric polarization was found in materials of YMnO 3 [14], ErMnO 3 [15] , LiNbO 3 and BiFeO 3 with hexagonal structure, it opens up a new direction for potential multiferroic candidate of such magnetic materials as PbFe 12 O 19 having hexagonal structure.…”
Section: Introductionmentioning
confidence: 92%
“…1 RMnO 3 favors a three-dimensional (3D) magnetic structure with Mn-O-Mn superexchange bonding, leading to an antiferromagnetic (AFM) state with Neel temperature T N ∼40 K and a ferroelectric (FE) state with Curie temperature T c ∼30 K. [8][9][10] In contrast, for R = Ho-Lu, Sc, Y, and In, which have smaller ionic radii, RMnO 3 favors a hexagonal phase with a P6 3 cm SG, consisting of two non-connected layers of MnO 5 bipyramids that are separated by a layer of R 3+ ions, as shown in resulting in an AFM state with T N ∼100 K. [11][12][13] The hexagonal manganites exhibit a distinct FE transition with a high FE T c of around 900 K, which has been suggested to be a result of the 1D Mn d 0 -ness behavior, based on first-principles calculations. [14][15][16][17] In the 1D Mn d 0 -ness model, the crystal field of the MnO 5 bipyramids splits the 3d orbitals of the Mn 3+ ions into two doublets (e 1g and e 2g ) and a singlet (a 1g ). The four d electrons of the Mn 3+ ions occupy the lower energy orbitals e 1g and e 2g , and the mostly unoccupied a 1g orbitals can hybridize with oxygen (O T ) to induce FE distortion along the c-axis.…”
Section: Introductionmentioning
confidence: 99%