Related papers: Effect of $A$-site size difference on polar behavi…
Three-dimensional metal halide double perovskites such as Cs$_2$AgBiBr$_6$ exhibit pronounced excitonic effects due to their anisotropic electronic structure and chemical localization effects. Their two-dimensional derivatives, formed by…
Improvement in magnetic and electrical properties of multiferroic BiFeO$_3$ in conjunction with their dependence on particle size is crucial due to its potential applications in multifunctional miniaturized devices. In this investigation,…
We describe the design of a new magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly-insulating…
Coupling between different interactions allows to control physical aspects in multifunctional materials by perturbing any of the degrees of freedom. Here, we aim to probe the correlation among structural, electronic and magnetic observables…
Magnetic structures and the relationship between spin and charge-orbital orderings of an A-site ordered double-perovskite manganite SmBaMn2O6, an anticipated multiferroic material, were investigated by means of neutron diffraction. The spin…
The usual classical behaviour of S = 3/2, B-site ordered double perovskites generally results in simple, commensurate magnetic ground states. In contrast, heat capacity and neutron powder diffraction measurements for the S = 3/2 systems…
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…
Relaxor ferroelectric perovskites are highly polarizable and can exhibit giant coupling between elastic strain and an applied electric field. Here, we report an in situ extended X-ray absorption fine structure (EXAFS) study of a…
We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneous polarization is characterized by a large bowing, strongly…
We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c…
Hexagonal perovskite 15R-BaMnO2.99 with a ratio of cubic to hexagonal layers of 1/5 in the unit cell is an antiferromagnetic insulator that orders at a N\'eel temperature TN = 220 K. Here we report structural, magnetic, dielectric and…
A microscopic model for describing ferroelectric nanoparticles is proposed which allows us to calculate the polarization as a function of an external electric field, the temperature, the defect concentration and the particle size. The…
We have performed dielectric measurements and neutron diffraction experiments on the double perovskite In2NiMnO6. A ferroelectric polarization, P ~ 30 {\mu}C/m2, is observed in a polycrystalline sample below TN = 26 K where a magnetic phase…
The ordering of cations in the B sublattice remains a challenging issue in double perovskites. In this work, a combined experimental and theoretical approach was employed to investigate the Co/Nb distribution in Ca$_2$CoNbO$_6$ and its…
We present a new member of the multiferroic oxides, Lu$_2$MnCoO$_6$, which we have investigated using X-ray diffraction, neutron diffraction, specific heat, magnetization, electric polarization, and dielectric constant measurements. This…
Powder neutron diffraction experiments have been employed to establish the effects of site-selective magnetic dilution in the Sm2MnMnMn4-x Tix O12 A-site columnar ordered quadruple perovskite manganites (x = 1, x = 2 and x = 3). We show…
We have investigated the $R$-site randomness effect of $R$/Ba-ordered $R$BaMn$_{2}$O$_{6}$ ($R$ = rare earth) by using Y$_{1-y}$La$_y$BaMn$_2$O$_6$ (0 (\leq) $y$ (\leq) 1) in which $R$ (Y,La) and Ba are regularly arranged while Y and La…
We have studied the magnetic properties of Ba_2FeNbO_6 and Ba_2MnNbO_6. it is seen that Ba_2FeNbO_6 is an antiferromagnet with a weak ferromagnetic behaviour at 5K while Ba_2MnNbO_6 shows two magnetic transitions one at 45 K and the other…