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The authors study, as a promising candidate for photovoltaic applications, the Mott insulator LaVO${}_{3}$, epitaxially grown as a thin film on SrTiO${}_{3}$. They elucidate the electronic properties by electrical transport and photoemission measurements. The origin of the conducting interface is identified to be electronic reconstruction due to the polar discontinuity between film and substrate. The authors find a potential gradient in the film and a downward band bending in the substrate, with the electrons residing in interfacial Ti states.

We have investigated the effect of potassium (K) intercalation on $2H$-MoS$_2$ using transmission electron energy-loss spectroscopy. For K concentrations up to approximately 0.4, the crystals appear to be inhomogeneous with a mix of structural phases and irregular potassium distribution. Above this intercalation level, MoS$_2$ exhibits a $2a \times 2a$ superstructure in the $ab$ plane and unit cell parameters of a = 3.20 $\unicode{x212B}$ and c = 8.23 $\unicode{x212B}$ indicating a conversion from the $2H$ to the $1T'$ or $1T''$ polytypes. The diffraction patterns also show a $\sqrt{3}a \times \sqrt{3}a$ and a much weaker $2\sqrt{3}a \times 2\sqrt{3}a$ superstructure that is very likely associated with the ordering of the potassium ions. A semiconductor-to-metal transition occurs signified by the disappearance of the excitonic features from the electron energy-loss spectra and the emergence of a charge carrier plasmon with an unscreened plasmon frequency of 2.78 eV. The plasmon has a positive, quadratic dispersion and appears to be superimposed with an excitation arising from interband transitions. The behavior of the plasmon peak energy positions as a function of potassium concentration shows that potassium stoichiometries of less than $\sim 0.3$ are thermodynamically unstable while higher stoichiometries up to $\sim 0.5$ are thermodynamically stable. Potassium concentrations greater than $\sim 0.5$ lead to the decomposition of MoS$_2$ and the formation of K$_2$S. The real part of the dielectric function and the optical conductivity of K$_{0.41}$MoS$_2$ were derived from the loss spectra via Kramers-Kronig analysis., Comment: 7 Figures, 2 Tables

We report on the development of electron holographic tomography towards a versatile potential measurement technique, overcoming several limitations, such as a limited tilt range, previously hampering a reproducible and accurate electrostatic potential reconstruction in three dimensions. Most notably, tomographic reconstruction is performed on optimally sampled polar grids taking into account symmetry and other spatial constraints of the nanostructure. Furthermore, holographic tilt series acquisition and alignment have been automated and adapted to three dimensions. We demonstrate 6 nm spatial and 0.2 V signal resolution by reconstructing various, previously hidden, potential details of a GaAs/AlGaAs core-shell nanowire. The improved tomographic reconstruction opens pathways towards the detection of minute potentials in nanostructures and an increase in speed and accuracy in related techniques such as x-ray tomography.

BaTiO${}_{3}$ (BTO) nanocubes of about 50 nm in size were investigated by means of off-axis electron holography combined with in situ heating above and below the Curie temperature. It is shown that reconstructed electron phase maps of the BTO nanocubes are associated with the ferroelectric polarization pattern through a mechanism that could either be direct imaging of the internal potential or lattice variations that are common in ferroelectric domain patterns.

In ${\text{YMn}}_{2}{\text{O}}_{5}$, the Mn atoms occupy two nonequivalent Wyckoff sites within the unit cell exhibiting different oxygen coordinations, i.e., the system can be characterized as a mixed-valence compound. For the formation of the orthorhombic crystal structure, Jahn-Teller distortions are assumed to play an important role. In this study, we aimed at the investigation of the crystal structure changes upon the substitution of Mn by the non-Jahn-Teller cation ${\text{Fe}}^{3+}$. Therefore, we synthesized a series of ${\text{YMn}}_{2\ensuremath{-}x}{\text{Fe}}_{x}{\text{O}}_{5}$ powder samples with $x=0$, 0.5, and 1 by a citrate technique. We utilized extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure (XANES) analysis as well as density-functional theory (DFT) to investigate the two nonequivalent Wyckoff sites within the orthorhombic crystal structure (confirmed for all compositions) occupied by transition-metal atoms. For quantitative determination of structural short-range order, all plausible options of substitution of Fe for Mn are discussed. On the basis of these evaluations, the EXAFS and XANES behavior is analyzed and appropriate crystallographic weights are assigned to the subset of structural models in accordance with the experimental data. From EXAFS analysis, using multiple-scattering theory, we conclude only the $4h$ Wyckoff site to be occupied by Fe [occupancy refined is $(100\ifmmode\pm\else\textpm\fi{}3)\mathrm{%}$ in case of $x=1$]. Furthermore, taking the XANES spectra into account, we are able to verify the EXAFS results and additionally explain the differences in the $\text{Mn}\text{ }K$ XANES spectra in dependence on $x$ to be caused by changes in the dipole transitions to $4p$ final states. From quantitative pre-edge analysis an oxidation number of $+4$ for the Mn atom for $x=1$ is determined whereas the Fe valence is shown to be unchanged. Since the substitution process only involves one Wyckoff site, the experimentally observed limit to a maximum amount of $x=1$ is explained. Additionally, a possible disorder, discussed in the literature, is not proven for our samples. With DFT calculations, the experimental findings are verified on the basis of the total energy of the different possible electronic configurations. Crystal-field effects are identified to be responsible for the site-selective substitution of Fe for Mn.

The complex interplay of elastic and inelastic scattering amenable to different levels of approximation constitutes the major challenge for the computation and hence interpretation of TEM-based spectroscopical methods. The two major approaches to calculate inelastic scattering cross sections of fast electrons on crystals-Yoshioka-equations-based forward propagation and the reciprocal wave method-are founded in two conceptually differing schemes-a numerical forward integration of each inelastically scattered wave function, yielding the exit density matrix, and a computation of inelastic scattering matrix elements using elastically scattered initial and final states (double channeling). Here, we compare both approaches and show that the latter is computationally competitive to the former by exploiting analytical integration schemes over multiple excited states. Moreover, we show how to include full nonlocality of the inelastic scattering event, neglected in the forward propagation approaches, at no additional computing costs in the reciprocal wave method. Detailed simulations show in some cases significant errors due to the z-locality approximation and hence pitfalls in the interpretation of spectroscopical TEM results.