Controllable skyrmion chirality in ferroelectrics.

Chirality, an intrinsic handedness, is one of the most intriguing fundamental phenomena in nature. Materials composed of chiral molecules find broad applications in areas ranging from nonlinear optics and spintronics to biology and pharmaceuticals. However, chirality is usually an invariable inherent property of a given material that cannot be easily changed at will. Here, we demonstrate that ferroelectric nanodots support skyrmions the chirality of which can be controlled and switched. We devise protocols for realizing control and efficient manipulations of the different types of skyrmions. Our findings open the route for controlled chirality with potential applications in ferroelectric-based information technologies.

Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study.

While bismuth ferrite BiFeO3 (BFO) is a well studied multiferroic material, its electronic and magnetic properties in the presence of A-site dopants have not been explored widely. Here we report the results of a systematic study of the local electronic structure, spontaneous polarization, and magnetic properties of lanthanum (La) and strontium (Sr) doped rhombohedral bismuth ferrite within density functional theory. An enhanced ferroelectric polarization of 122.43 µC/cm2 is predicted in the uniformly doped BiLaFe2O6. We find that substitution of Sr in the A-site drives the system into a metallic state. The nature of magnetism arises mainly from the B-site Fe exhibiting a G-type antiferromagnetic ordering. Our study finds that upon dopant substitution, the local magnetic moment is decreased and its magnitude is dependent on the distance between the Fe and the dopant atom. The correlation between the local moment and the distance between the Fe and the dopant atom is discussed.

Dynamic layer rearrangement during growth of layered oxide films by molecular beam epitaxy.

The A(n+1)B(n)O(3n+1) Ruddlesden-Popper homologous series offers a wide variety of functionalities including dielectric, ferroelectric, magnetic and catalytic properties. Unfortunately, the synthesis of such layered oxides has been a major challenge owing to the occurrence of growth defects that result in poor materials behaviour in the higher-order members. To understand the fundamental physics of layered oxide growth, we have developed an oxide molecular beam epitaxy system with in situ synchrotron X-ray scattering capability. We present results demonstrating that layered oxide films can dynamically rearrange during growth, leading to structures that are highly unexpected on the basis of the intended layer sequencing. Theoretical calculations indicate that rearrangement can occur in many layered oxide systems and suggest a general approach that may be essential for the construction of metastable Ruddlesden-Popper phases. We demonstrate the utility of the new-found growth strategy by performing the first atomically controlled synthesis of single-crystalline La3Ni2O7.

Goldstone-like states in a layered perovskite with frustrated polarization: a first-principles investigation of PbSr2Ti2O7.

With the help of first-principles-based computational techniques, we demonstrate that Goldstone-like states can be artificially induced in a layered-perovskite ferroelectric compound with frustrated polarization, resulting in the emergence of a variety of interesting physical properties that include large, tunable dielectric constants and an ability to easily form vortex polar states in a nanodot geometry. In a similar fashion to the well-known perovskite materials with morphotropic phase boundaries (MPBs), these states manifest themselves as polarization rotations with almost no energy penalty, suggesting that the existence of an MPB is actually yet another manifestation of the Goldstone theorem in solids.

Probing nanoscale ferroelectricity by ultraviolet Raman spectroscopy.

We demonstrated that ultraviolet Raman spectroscopy is an effective technique to measure the transition temperature (Tc) in ferroelectric ultrathin films and superlattices. We showed that one-unit-cell-thick BaTiO3 layers in BaTiO3/SrTiO3 superlattices are not only ferroelectric (with Tc as high as 250 kelvin) but also polarize the quantum paraelectric SrTiO3 layers adjacent to them. Tc was tuned by approximately 500 kelvin by varying the thicknesses of the BaTiO3 and SrTiO3 layers, revealing the essential roles of electrical and mechanical boundary conditions for nanoscale ferroelectricity.

Ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.

Highly piezoelectric and pyroelectric phases of boron-nitrogen-based polymers have been designed from first principles. They offer excellent electrical and structural properties, with up to 100% improvement in the piezoelectic response and an enhanced thermal stability with respect to polyvinylidene fluoride (PVDF). Since methods for their synthesis are readily available, these polymers are extremely promising for numerous technological applications, rivaling the properties of ferroelectric ceramics and superseding PVDF-based materials in high-performance devices.

The structure of electronic states in amorphous silicon.

We illustrate the structure and dynamics of electron states in amorphous Si. The nature of the states near the gap at zero temperature is discussed and especially the way the structure of the states changes for energies ranging from midgap into either band tail (Anderson transition). We then study the effect of lattice vibrations on the eigenstates, and find that electronic states near the optical gap can be strongly influenced by thermal modulation of the atomic positions. Finally, we show the structure of generalized Wannier functions for amorphous Si, which are of particular interest for efficient ab initio calculation of electronic properties and forces for first principles dynamic simulation.