相关论文: First-principles modeling of multferroic RMn$_2$O$…
The generic magnetic phase diagram of multiferroic RMn$_2$O$_5$ (with R=Y, Ho, Tb, Er, Tm), which allows different sequences of ordered magnetic structures for different R's and different control parameters, is described using order…
We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach…
The magnetic properties of RMn2O5 multiferrroics as obtained by unpolarized and polarized neutron diffraction experiments are reviewed. We discuss the qualitative features of the magnetic phase diagram both in zero magnetic field and in…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
From the physical point of view multiferroics present an extremely interesting class of systems and problems. These are essentially of two kinds. One is what are the microscopic conditions, and sometimes constrains, which determine the…
Electric and magnetic properties of multiferroic GdMn2O5 in external magnetic fields were investigated to map out the magnetoelectric phases in this material. Due to strong magnetoelectric coupling, the dielectric permittivity is highly…
An effective model is developed to explain the phase diagram and the mechanism of magnetoelectric coupling in multiferroics, $RMn_2O_5$. We show that the nature of magnetoelectric coupling in $RMn_2O_5$ is a coupling between two Ising-type…
The pressure ($p$) -- temperature ($T$) phase diagram for microscopic magnetism in the multiferroic compound HoMn$_{2}$O$_{5}$ was established using neutron diffraction measurements under a hydrostatic pressure up to 1.25 GPa. At ambient…
Perovskite structure SrMnO$_3$ is a rare example of a multiferroic material where strain-tuning and/or cation substitution could lead to coinciding magnetic and ferroelectric ordering temperatures, which would then promise strong…
We have determined the magnetic structure of the low-temperature incommensurate phase of multiferroic YMn2O5 using single-crystal neutron diffraction. By employing corepresentation analysis, we have ensured full compliance with both…
The symmetry properties, order parameters, and magnetoelectric phase diagrams of multiferroics are discussed. After brief reviews of Ni$_3$V$_2$O$_8$, TbMnO$_3$, and RbFe(MoO$_4$)$_2$, we present a detailed analysis of RMn$_2$O$_5$ (with…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
The magnetostructural transitions and magnetoelectric effects reported in TbMn2O5 are described theoretically and shown to correspond to two essentially different mechanisms for the induced ferroelectricity. The incommensurate and…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
We present a detailed study of the magnetic and electronic properties of U$_2$Rh$_3$Si$_5$, a material that has been demonstrated to exhibit a first order antiferromagnetic phase transition. From a high magnetic field study, together with…
We consider an $\varepsilon$-periodic ($\varepsilon\to 0$) tubular structure, modelled as a magnetic Laplacian on a metric graph, which is periodic along a single axis. We show that the corresponding Hamiltonian admits norm-resolvent…
The commensurate phase of multiferroic HoMn2O5 was studied by X-ray magnetic scattering, both off resonance and in resonant conditions at the Ho-L3 edge. Below 40 K, magnetic ordering at the Ho sites is induced by the main Mn magnetic order…
The emergence of complex modulated structures in the magnetization pattern of thin films is a well-established experimental phenomenology caused by the frustrating effects of competing interactions. Using a coarse-grained version of the…
Neutron diffraction measurements under high magnetic fields have been performed for the multiferroic compound HoMn$_{2}$O$_{5}$. At zero field, high-temperature incommensurate magnetic (HT-ICM) -- commensurate magnetic (CM) --…