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Register a new userElectronic bulk and domain wall properties in B-site doped hexagonal ErMnO$_3$
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Acceptor and donor doping is a standard for tailoring semiconductors. More recently, doping was adapted to optimize the behavior at ferroelectric domain walls. In contrast to more than a century of research on semiconductors, the impact of chemical substitutions on the local electronic response at domain walls is largely unexplored. Here, the hexagonal manganite ErMnO$_3$ is donor doped with Ti$^{4+}$. Density functional theory calculations show that Ti$^{4+}$ goes to the B-site, replacing Mn$^{3+}$. Scanning probe microscopy measurements confirm the robustness of the ferroelectric domain template. The electronic transport at both macro- and nanoscopic length scales is characterized. The measurements demonstrate the intrinsic nature of emergent domain wall currents and point towards Poole-Frenkel conductance as the dominant transport mechanism. Aside from the new insight into the electronic properties of hexagonal manganites, B-site doping adds an additional degree of freedom for tuning the domain wall functionality.
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Although enhanced conductivity at ferroelectric domain boundaries has been found in BiFeO$_3$ films, Pb(Zr,Ti)O$_3$ films, and hexagonal rare-earth manganite single crystals, the mechanism of the domain wall conductivity is still under debate. Using conductive atomic force microscopy, we observe enhanced conductance at the electrically-neutral domain walls in semiconducting hexagonal ferroelectric TbMnO$_3$ thin films where the structure and polarization direction are strongly constrained along the c-axis. This result indicates that domain wall conductivity in ferroelectric rare-earth manganites is not limited to charged domain walls. We show that the observed conductivity in the TbMnO$_3$ films is governed by a single conduction mechanism, namely, the back-to-back Schottky diodes model tuned by the segregation of defects.
We report a study of magnetism and magnetic transitions of hexagonal ErMnO$_3$ single crystals by magnetization, specific heat and heat transport measurements. Magnetization data show that the $c$-axis magnetic field induces three magnetic transitions at 0.8, 12 and 28 T. The specific heat shows a peak at 2.2 K, which is due to a magnetic transition of Er$^{3+}$ moments. For low-$T$ thermal conductivity ($kappa$), a clear dip-like feature appears in $kappa(H)$ isotherm at 1--1.25 T for $H parallel ab$; while in the case of $H parallel c$, a step-like increase is observed at 0.5--0.8 T. The transition fields in $kappa(H)$ are in good agreement with those obtained from magnetization, and the anomaly of $kappa$ can be understood by a spin-phonon scattering scenario. The natures of magnetic structures and corresponding field-induced transitions at low temperatures are discussed.
We report an electric-field poling study of the geometric-driven improper ferroelectric h-ErMnO$_3$. From a detailed dielectric analysis we deduce the temperature and frequency dependent range for which single-crystalline h-ErMnO$_3$ exhibits purely intrinsic dielectric behaviour, i.e., free from extrinsic so-called Maxwell-Wagner polarisations that arise, for example, from surface barrier layers. In this regime ferroelectric hysteresis loops as function of frequency, temperature and applied electric fields are measured revealing the theoretically predicted saturation polarisation in the order of 5 - 6 $mu$C/cm$^2$. Special emphasis is put on frequency-dependent polarisation switching, which is explained in terms of domain-wall movement similar to proper ferroelectrics. Controlling the domain walls via electric fields brings us an important step closer to their utilization in domain-wall-based electronics.
Magnetism in lanthanum cobaltite (LCO, LaCoO$_3$) appears to be strongly dependent on strain, defects, and nanostructuring. LCO on strontium titanate (STO, SrTiO$_3$) is a ferromagnet with an interesting strain relaxation mechanism that yields a lattice modulation. However, the driving force of the ferromagnetism is still controversial. Experiments debate between a vacancy-driven or strain-driven mechanism for the ferromagnetism of epitaxial LCO. We found that a weak lateral modulation of the superstructure is sufficient to promote ferromagnetism. We find that ferromagnetism appears under uniaxial compression and expansion. Although earlier experiments suggest that bulk LCO is nonmagnetic, we find an antiferromagnetic ground state for bulk LCO. We discuss the recent experiments which indicate a more complicated picture for bulk magnetism and a closer agreement with our calculations. Role of defects are also discussed through excited state calculations.
We report diffusion quantum Monte Carlo (DMC) and many-body $GW$ calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. $GW$ predicts much smaller quasiparticle gaps at both the single-shot $G_0W_0$ and the partially self-consistent $GW_0$ levels. In contrast, solving the Bethe-Salpeter equation on top of the $GW_0$ calculation yields an exciton binding energy for the direct exciton at the $K$ point in close agreement with the DMC value. Vibrational renormalization of the electronic band gap is found to be significant in both the monolayer and the bulk. Taking vibrational effects into account, DMC overestimates the band gap of bulk hBN, while $GW$ theory underestimates it.
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