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Register a new userAntiferromagnetic phase transition in the temperature-dependent NIR-VUV dielectric function of hexagonal YMnO$_3$
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Hexagonal YMnO$_3$ is well known for the co-occurrence of ferroelectricity and antiferromagnetism at low temperatures. Using temperature-dependent spectroscopic ellipsometry at an $a$-plane oriented single crystal, we show how the dielectric function is affected by the magnetic order transition at the Neel temperature. We focus especially on the pronounced charge transfer transitions around (1.6-1.7)eV which are strongly connected to Mn 3$d$ electrons. If described with a Bose-Einstein model, the temperature dependency of their energy and broadening is characterized by effective phonon energies not larger than 8meV. We argue that this is a hint for the occurrence of a soft phonon mode related to the antiferromagnetic phase transition. This is observed in both tensor components of the dielectric function, parallel and perpendicular to the crystallographic $c$-axis. Furthermore, a suitable parametrization for the uniaxial dielectric function is presented for the NIR-VUV spectral range. The broad transitions at energies higher than a critical point-like bandgap do not show a clear temperature dependence. We also observe some weak discrete absorption features around the strong charge transfer transitions with energies matching well to low-temperature photoluminescence signals.
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We report the magnetic susceptibility, specific heat and dielectric constant on high purity polycrystalline samples of three hexagonal manganites: YMnO_3, LuMnO_3 and ScMnO_3. These materials can exhibit a ferroelectric transition at very high temperatures (T_{FE} > 700K). At lower temperatures there is magnetic ordering of the frustrated Mn^{3+} spins (S=2) on a triangular Mn lattice (YMnO_3:T_N=71K; LuMnO$_3:T_N=90K and ScMnO_3:T_N=130K). The transition is characterized by a sharp kink in the magnetic susceptibility at T_N below which it continues to increase due to the frustration on the triangular lattice. The specific heat shows one clear continuous phase transition at T_N, which is independent of external magnetic field up to 9T with an entropy content as expected for Mn^{3+} ions. The temperature dependent dielectric constant displays a distinct anomaly at T_N.
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This work reports an exchange bias (EB) effect up to room temperature in the binary intermetallic bulk compound Mn3.04Ge0.96. The sample annealed at 700 K crystallizes in a tetragonal structure with ferromagnetic ordering, whereas, the sample annealed at 1073 K crystallizes in a hexagonal structure with antiferromagnetic ordering. The hexagonal Mn3.04Ge0.96 sample exhibits an EB of around 70 mT at 2 K that continues with a non-zero value up to room temperature. The exchange anisotropy is proposed to be originating from the exchange interaction between the triangular antiferromagnetic host and the embedded ferrimagnetic like clusters. The ferrimagnetic clusters develop when excess Mn atoms occupy empty Ge sites in the original triangular antiferromagnet structure of Mn3Ge.
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybrid functional (DSH), have been suggested by [Chen et al, Phys. Rev. Mater. 2, 073803 (2018)] and [Cui et al, J. Phys. Chem. Lett. 9, 2338 (2018)], respectively. These two hybrid functionals are both based on a common model dielectric function approach, but differ in the way how to non-empirically obtain the range-separation parameter. By retaining the full short-range Fock exchange and a fraction of the long-range Fock exchange that equals the inverse of the dielectric constant, both DD-RSH-CAM and DSH turn out to perform very well in predicting the band gaps for a large variety of semiconductors and insulators. Here, we assess how these two hybrid functionals perform on challenging antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO by comparing them to other conventional hybrid functionals and the $GW$ method. We find that single-shot DD0-RSH-CAM and DSH0 improve the band gaps towards experiments as compared to conventional hybrid functionals. The magnetic moments are slightly increased, but the predicted dielectric constants are decreased. The valence band density of states (DOS) predicted by DD0-RSH-CAM and DSH0 are as satisfactory as HSE03 in comparison to experimental spectra, however, the conduction band DOS are shifted to higher energies by about 2 eV compared to HSE03. Self-consistent DD-RSH-CAM and DSH deteriorate the results with a significant overestimation of band gaps.
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