相关论文: Ferroelectricity in free standing perovskite-based…

We show with first-principles molecular dynamics the persistence of intrinsic $\langle111\rangle$ Ti off-centerings for BaTiO$_3$ in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm$\bar 3$m space group often…

The behavior of ferroelectricity at the nanoscale is the focus of increasing research activity because of intense interest in the fundamental nature of spontaneous order in condensed-matter systems and because of the many practical…

The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…

Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic structure-driven properties. In ABX3 halide perovskites, localized…

Composite materials comprised of ferroelectric nanoparticles in a dielectric matrix are being actively investigated for a variety of functional properties attractive for a wide range of novel electronic and energy harvesting devices.…

Recent theoretical work has predicted the existence of a "dipole spiral" structure in strained freestanding membranes of PbTiO$_3$, suggesting a potential route to enhanced electromechanical responses…

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,…

Multiferroic particulate composites have been fabricated by taking the morphotropic phase boundary composition of ferroelectric phase Bi(Ni1/2Ti1/2)O3-PbTiO3 and magnetic phase (Ni,Zn)Fe2O4. The ferroelectric phase has coexisting monoclinic…

The instability of ferroelectric ordering in ultra-thin films is one of the most important fundamental issues pertaining realization of a number of electronic devices with enhanced functionality, such as ferroelectric and multiferroic…

Hybrid transition metal oxides continue to attract attention due to their multiple degrees of freedom ($e.g.$, lattice, charge, spin, and orbital) and versatile properties. Here we investigate the magnetic and electronic properties of the…

Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…

This work presents a comprehensive investigation of the structural, magnetic, and electronic properties of the double perovskite Ba$_2$CoMoO$_6$ (BCMO). Single crystals were grown via floating-zone and Czochralski techniques and…

We report calculations indicating that amorphous RAO$_3$ oxides, with R and A trivalent cations, have approximately the same static dielectric constant as their perovskite crystal phase. The effect is due to the disorder-activated polar…

Sodium niobate (NaNbO$_{3}$) is a perovskite oxide and a key component of emerging lead-free antiferroelectric capacitors for high-energy-density applications. However, its performance can be hindered by irreversible phase transitions and…

A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…

First- and second-harmonic dielectric susceptibilities are maidenly studied on Samarium Orthoferrite of mesoscopic/500 nm and nanoscopic/55 nm grainsizes. Magneto-electrically coupled to the antiferromagnetic and spin-reorientation…

Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…

We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…

Novel phenomena appear when two different oxide materials are combined together to form an interface. For example, at the interface of LaAlO3/SrTiO3, two dimensional conductive states form to avoid the polar discontinuity and magnetic…

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…