Related papers: Magnetism and Antiferroelectricity in MgB$_6$
Using density functional theory we show that the interaction between two Mn atoms can be tuned from anti-ferromagnetic (AFM) to ferromagnetic (FM) state by creating charge disproportion between the two on a 2D surface. The non-metallic…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…
In this paper, we explore magneteoelectricity of rare earth orthochromites from the symmetry point of view. We determine the principal structural order parameters and find their couplings with ferroelectric and magnetic orderings. Our…
Using first-principles density functional theory we predict a ferroelectric ground state -- driven by off-centering of the magnetic Mn$^{4+}$ ion -- in perovskite-structure BaMnO$_3$. Our finding is surprising, since the competition between…
Heavy-fermion metals exhibit a plethora of low-temperature ordering phenomena, among them the so-called hidden-order phases that in contrast to conventional magnetic order are invisible to standard neutron diffraction. One of the oldest and…
We report a first-principles study of the magnetic properties, site disorder and magneto-structural coupling in multiferroic gallium ferrite (GFO) using local spin density approximation (LSDA+U) of density functional theory. The…
The dependencies on strain and oxygen vacancies of the ferroelectric polarization and the weak ferromagnetic magnetization in the multiferroic material bismuth ferrite, BiFeO_3, are investigated using first principles density functional…
A substantial magnetodielectric effect is often an indication of coupled magnetic and elastic order, such as is found in the multiferroics. However, it has recently been shown that magnetism is not necessary to produce either a…
In multiferroic TbMn$_2$O$_5$, the behavior of the terbium ions forms a crucial part of the magneto-electric coupling. The result is a magnetically induced reversal of the electric polarization at 2 T. In this article we present the first…
A theory that fully describes previously observed neutron Bragg spots indicative of magnetic order in the pseudo-gap phase of YBa2Cu3O6 + x is presented. Magnetic diffraction intensities, unveiled by polarization analysis, are explained by…
We report experimental observation of a new type of magnetic resonance caused by orbital ordering in a strongly correlated electronic system. Cavity measurements performed on CeB6 single crystals in a frequency range 60-100 GHz show that a…
With a combined ab initio density functional and model Hamiltonian approach we establish that in the recently discovered multiferroic phase of the manganite Sr$_{1/2}$Ba$_{1/2}$MnO$_{3}$ the polar distortion of Mn and O ions is stabilized…
We report measurements on Ti$_4$MnBi$_2$, where a crystal structure involving linear chains of Mn ions suggests one-dimensional magnetic character. The electrical resistivity is metallic, consistent with the results of electronic structure…
We present ab initio calculations of hidden magnetoelectric multipolar order in Cr$_2$O$_3$ and its iron-based analogue, $\alpha$-Fe$_2$O$_3$. First, we discuss the connection between the order of such hidden multipoles and the linear…
We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically determined by considering local magnetoelectric responses of the…
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimization of local magnetic moments significantly increases the…
Cu3Nb2O8 is an unusual multiferroic compound that undergoes a series of magnetic ordering at low temperatures. Concurrent development of electric polarization has been reported at TN1 ~25 K corresponding to a non-collinear helicoidal…
We report a magnetic and neutron diffraction study on the ground state magnetism and field evolution of single crystal van der Waals multiferroic CuCrP2S6. The ordered moments align along the b axis in the A-type antiferromagnetic…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
By means of density-functional simulations for half-doped manganites, such as pseudocubic Pr0.5Ca0.5MnO3 and bilayer PrCa2Mn2O7, we discuss the occurrence of ferroelectricity and we explore its crucial relation to the crystal structure and…