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Register a new userOrientation-dependent ferroelectricity of strained PbTiO$_3$ films
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PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the conventional [$001$]-orientated films. There are few studies on PbTiO$_3$ films grown along other crystalline axes. In this study, a first-principles calculation was performed to compute the polarization of PbTiO$_3$ films strained by SrTiO$_3$ and LaAlO$_3$ substrates. Our results show that the polarization of PbTiO$_3$ films strongly depends on the growth orientation as well as the monoclinic angles. Further, it is suggested that the ferroelectricity of PbTiO$_3$ mainly depends on the tetragonality of the lattice, instead of the simple strain.
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The strain tuned magnetism of YTiO$_3$ film grown on the LaAlO$_3$ ($110$) substrate is studied by the method of the first principles, and compared with that of the ($001$)-oriented one. The obtained magnetism is totally different, which is ferromagnetic for the film on the ($110$) substrate but A-type antiferromagnetic on the ($001$) one. This orientation-dependent magnetism is attributed to the subtle orbital ordering of YTiO$_3$ film. The $d_{xz}$/$d_{yz}$-type orbital ordering is predominant for the ($001$) one, but for the ($110$) case, the $d_{xy}$ orbital is mostly occupied plus a few contribution from the $d_{xz}$/$d_{yz}$ orbital. Moreover, the lattice mismatch is modest for the ($110$) case but more serious for the ($001$) one, which is also responsible for this contrasting magnetism.
Charge dipole moment and spin moment rarely coexist in single-phase bulk materials except in some multiferroics. Despite the progress in the past decade, for most multiferroics their magnetoelectric performance remains poor due to the intrinsic exclusion between charge dipole and spin moment. As an alternative approach, the oxide heterostructures may evade the intrinsic limits in bulk materials and provide more attractive potential to realize the magnetoelectric functions. Here we perform a first-principles study on LaAlO$_3$/PbTiO$_3$ superlattices. Although neither of the components is magnetic, magnetic moments emerge at the ferroelectric domain walls of PbTiO$_3$ in these superlattices. Such a twist between ferroelectric domain and local magnetic moment, not only manifests an interesting type of multiferroicity, but also is possible useful to pursuit the electrical-control of magnetism in nanoscale heterostructures.
While structure refinement is routinely achieved for simple bulk materials, the accurate structural determination still poses challenges for thin films due on the one hand to the small amount of material deposited on the thicker substrate and, on the other hand, to the intricate epitaxial relationships that substantially complicate standard X-ray diffraction analysis. Using a combined approach, we analyze the crystal structure of epitaxial LaVO$_3$ thin films grown on (100)-oriented SrTiO$_3$. Transmission electron microscopy study reveals that the thin films are epitaxially grown on SrTiO$_3$ and points to the presence of 90$^{circ}$ oriented domains. The mapping of the reciprocal space obtained by high resolution X-ray diffraction permits refinement of the lattice parameters. We finally deduce that strain accommodation imposes a monoclinic structure onto the LaVO$_3$ film. The reciprocal space maps are numerically processed and the extracted data computed to refine the atomic positions, which are compared to those obtained using precession electron diffraction tomography. We discuss the obtained results and our methodological approach as a promising thin film structure determination for complex systems.
AB$_2$O$_4$ normal spinels with a magnetic B site can host a variety of magnetic and orbital frustrations leading to spin-liquid phases and field-induced phase transitions. Here we report the first epitaxial growth of (111)-oriented MgCr$_2$O$_4$ thin films. By characterizing the structural and electronic properties of films grown along (001) and (111) directions, the influence of growth orientation has been studied. Despite distinctly different growth modes observed during deposition, the comprehensive characterization reveals no measurable disorder in the cation distribution nor multivalency issue for Cr ions in either orientation. Contrary to a naive expectation, the (111) stabilized films exhibit a smoother surface and a higher degree of crystallinity than (001)-oriented films. The preference in growth orientation is explained within the framework of heteroepitaxial stabilization in connection to a significantly lower (111) surface energy. These findings open broad opportunities in the fabrication of 2D kagome-triangular heterostructures with emergent magnetic behavior inaccessible in bulk crystals.
Titanium nitride (TiN) is a paradigm of refractory transition metal nitrides with great potential in vast applications. Generally, the plasmonic performance of TiN can be tuned by oxidation, which was thought to be only temperature-, oxygen partial pressure-, and time-dependent. Regarding the role of crystallographic orientation in the oxidation and resultant optical properties of TiN films, little is known thus far. Here we reveal that both the oxidation resistance behavior and the plasmonic performance of epitaxial TiN films follow the order of (001) < (110) < (111). The effects of crystallographic orientation on the lattice constants, optical properties, and oxidation levels of epitaxial TiN films have been systematically studied by combined high-resolution X-ray diffraction, spectroscopic ellipsometry, X-ray absorption spectroscopy, and X-ray photoemission spectroscopy. To further understand the role of crystallographic orientation in the initial oxidation process of TiN films, density-functional-theory calculations are carried out, indicating the energy cost of oxidation is (001) < (110) < (111), consistent with the experiments. The superior endurance of the (111) orientation against mild oxidation can largely alleviate the previously stringent technical requirements for the growth of TiN films with high plasmonic performance. The crystallographic orientation can also offer an effective controlling parameter to design TiN-based plasmonic devices with desired peculiarity, e.g., superior chemical stability against mild oxidation or large optical tunability upon oxidation.
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