相关论文: Non-$d^0$ Mn-driven ferroelectricity in antiferrom…

Pyroelectric current and magnetoelectric coupling measurements on polycrystalline samples of the quadruple perovskite (LaMn$_{3}$)Mn$_{4}$O$_{12}$ give evidence of ferroelectricity driven by the antiferromagnetic ordering of the $B$-site…

The ground state structural, electronic and magnetic properties of multiferroic TbMn$_2$O$_5$ are investigated via first-principles calculations. We show that the ferroelectricity in TbMn$_2$O$_5$ is driven by the non-centrosymmetric…

The incompatibility of partial d occupation on the perovskite B-site with the standard charge transfer mechanism for ferroelectricity has been a central paradigm in multiferroics research. Nevertheless, it was recently shown by density…

We investigate the crystal structure in multiferroic tetragonal perovskite Sr$_{1/2}$Ba$_{1/2}$MnO$_3$ with high accuracy of the order of 10$^{-3}$ Angstrom for an atomic displacement. The large atomic displacement for Mn ion from the…

From first-principles calculations, we investigate the structural instabilities of CaMnO$_3$. We point out that, on top of a strong antiferrodistortive instability responsible for its orthorhombic ground-state, the cubic perovskite…

Nitride perovskites are supposed to exhibit excellent properties as oxide analogues and may even have better performance in specific fields for their more covalent characters. However, till now, very limited nitride perovskites have been…

There has been tremendous research activity in the field of magneto-electric (ME) multiferroics after Kimura et al. [1] showed that antiferromagnetic and ferroelectric order coexist in orthorhom- bically distorted perovskite TbMnO3 and are…

We report the remarkably robust ferroelectric state in the multiferroic compound Mn$_{1-x}$Zn$_x$WO$_4$. The substitution of the magnetic Mn$^{2+}$ with nonmagnetic Zn$^{2+}$ reduces the magnetic exchange and provides control of the various…

Magnetically-driven ferroelectric atomic displacements of the order of 10$^{-3} Angstrom have been observed in orthorhombic (perovskite like) YMnO$_3$ by a single-crystal synchrotron x-ray diffraction. The refined polar structure shows the…

First-principles density-functional calculations reveal a large spin-phonon coupling in cubic SrMnO$_{3}$, with ferromagnetic ordering producing a polar instability. Through combination of this coupling with the strain-polarization coupling…

Perovskite manganites with small A-site ions, as the first and canonical branch of type-II multiferroics, are ideal systems to exhibit magnetism-induced ferroelectricity. Despite their established magnetoelectric phase diagrams under low…

We present a first principles study of the series of multiferroic barium fluorides with the composition BaMF4, where M is Mn, Fe, Co, or Ni. We discuss trends in the structural, electronic, and magnetic properties, and we show that the…

Using a joint approach of density functional theory and model calculations, we demonstrate that a prototypical charge ordered half-doped manganite, La$_{1/2}$Ca$_{1/2}$MnO$_3$ is multiferroic. The combination of a peculiar charge-orbital…

The compound Ba3HoRu2O9 magnetically orders at 50 K (TN1) followed by another complex magnetic ordering at 10.2 K (TN2). The 2nd magnetic phase transition was characterized by the co-existence of two competing magnetic ground states…

We put forward double perovskites of the R$_2$NiMnO$_6$ family (with $R$ a rare-earth atom) as a new class of multiferroics on the basis of {\it ab initio} density functional calculations. We show that changing $R$ from La to Y drives the…

We theoretically study origins of the ferroelectricity in the multiferroic phases of the rare-earth (R) Mn perovskites, RMnO3, by constructing a realistic spin model including the spin-phonon coupling, which reproduces the entire…

Ferroelectricity is observed in orthorhombic $HoMnO_3$ and $YMnO_3$ at the magnetic lock-in transitions into an E-type structure or an incommensurate phase with a temperature independent wave vector, respectively. In $HoMnO_3$ the…

We use first-principles calculations based on density functional theory to investigate the interplay between oxygen vacancies, A-site cation size / tolerance factor, epitaxial strain, ferroelectricity and magnetism in the perovskite…

Recent experiments demonstrated robust ferroelectricity in Mg-doped ZnO (ZMO) of the wurtzite structure, hinting at a promising strategy to substantially expand the list of ferroelectrics by doping conventional piezoelectrics. We…

Based on density functional theory calculations and group theoretical analysis, we have studied NaLaMnWO$_{6}$ compound which has been recently synthesized [Phys. Rev. B 79, 224428 (2009)] and belongs to the $AA'BB'{\rm O}_{6}$ family of…