Related papers: First-principles study of structurally modulated m…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
Using in-field single crystal neutron diffraction we have determined the magnetic structure of TbMnO3 in the high field P||a phase. We unambiguously establish that the ferroelectric polarization arises from a cycloidal Mn spins ordering,…
The polar magnets A$_2$Mo$_3$O$_8$ (A=Fe, Mn, Co, and Ni) feature a bipartite structure, where the magnetic A$^{2+}$ ions occupy two different sites with octahedral and tetrahedral oxygen coordinations. This bipartite structure provides a…
$\alpha$-RuCl$_3$ is a candidate Kitaev material that exhibits zigzag antiferromagnetic ordering below 7 K. One contentious issue regarding this material is its bulk structure in the low-temperature phase. Recently, it has become generally…
We investigate relative stability, structural properties and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn$_{2}$NiGa by means of density functional theory. We observe that the instability in the…
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An accurate comparison between monoclinic ferroelectric Cc and…
We study the polarization induced via spin-orbit interaction by a magnetic cycloidal order in orthorhombic TbMnO3 using first-principle methods. The case of magnetic spiral lying in the b-c plane is analyzed, in which the pure electronic…
By extending our general spin-current model to non-centrosymmetric spin dimers and performing density functional calculations, we investigate the causes for the helical magnetic order and the origin of the giant ferroelectric polarization…
It is shown that the layered antiferromagnetic order in stoechiometric LaMnO_3 cannot be understood purely from electronic interactions. On the contrary, it mainly results from strong cooperative Jahn-Teller deformations. Those involve a…
Anisotropic multiferroic properties of SrMnGe2O6 pyroxene single crystals were systematically investigated by means of magnetization, heat capacity, pyroelectric current measurement and elastic and inelastic neutron scattering experiments.…
Magnetic structures of the noncentrosymmetric magnet Sr$_2$MnSi$_2$O$_7$ were examined through neutron diffraction for powder and single-crystalline samples, as well as magnetometry measurements. All allowed magnetic structures under the…
In the R1/2D1/2MnO3 manganites (R: rare earth, D: divalent cation), the structural phase transition at Tco is commonly interpreted as a concomitant charge and orbital ordering (CO/OO) process driven by a cooperative Jahn-Teller effect and…
Polar materials can host a variety of topologically significant magnetic phases, which often emerge from a modulated magnetic ground state. Relatively few noncentrosymmetric tetragonal materials have been shown to host topological spin…
We have performed x-ray linear and circular magnetic dichroism experiments at the Mn L2,3-edge of the La0.7Sr0.3MnO3 ultra thin films. Our measurements show that the antiferromagnetic (AF) insulating phase is stabilized by the interfacial…
Two-dimensional (2D) magnetic material CrI3 has aroused extensive attention, because it could provide a new platform for investigating the relations between crystal structures and electronic and magnetic properties. Here, we study crystal…
For the past decades, the low-temperature phase of Ca$_3$Ru$_2$O$_7$ below the 48K first-order phase transition remains a puzzle with controversial suggestions involving metallic ferroelectric, orbital or magnetic ordering. Through analysis…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
The paper reports new results of the 57Fe M\"ossbauer measurements on Fe3PO4O3 powder sample recorded at various temperatures including the point of magnetic phase transition TN ~ 163K. The spectra measured above TN consist of quadrupole…
In order to study the magnetic and crystal structures in the Nd{1-x}Sr{x}MnO{3} system, we have peformed neutron diffraction measurements on melt-grown polycrystalline samples with 0.49 < x < 0.75. As a function of hole concentration x, the…