Post density functional theoretical studies of highly polar semiconductive Pb(Ti1−x_{1-x}Nix_{x})O3−x_{3-x} solid solutions: The effects of cation arrangement on band gap

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of Ni-substituted PbTiO$_{3}$ (Ni-PTO) solid solutions. We find that LDA calculations yield unreasonable band structures, especially for Ni-PTO solid solutions that contain an uninterrupted NiO$_{2}$ layer. Accurate treatment of localized states in transition-metal oxides like Ni-PTO requires post-DFT methods. $B$-site Ni/Ti cation ordering is also investigated. The $B$-site cation arrangement alters the bonding between Ni and O, and therefore strongly affects the band gap ($E_{\rm g}$) of Ni-PTO. We predict that Ni-PTO solid solutions should have a direct band gap in the visible light energy range, with polarization similar to the parent PbTiO$_{3}$. This combination of properties make Ni-PTO solid solutions promising candidate materials for solar energy conversion devices.Comment: 19 pages, 6 figure

Positron potential and wavefunction in LaFeAsO

We report calculations of the positron potential and wavefunction in LaFeAsO. These calculations show that the positron wavefunction does sample the entire unit cell although it is largest in the interstices of the La layer adjacent to As atoms. The implication is that angular correlation of annihilation radiation (ACAR) is a viable probe of the Fermi surfaces in this material. The results also apply to positive muons, and indicate that these will be localized in the La layer adjacent to As

PERFORMANCE AND FLOW CHARACTERISTICS OF NOZZLES FOR INITIALLY SUBCOOLED HOT WATER (INFLUENCE OF TURBULENCE AND DECOMPRESSION RATE)

The purpose of this study was to improve the performance characteristics of a convergent-divergent nozzle for flashing expansion of initially subcooled hot water. The slip between the vapor and liquid along the divergent passage and the maximum nonequilibrium pressure drop at the nozzle throat(this is related to the thermal nonequilibrium) cause a decline in the nozzle efficiency. To decrease the maximum pressure drop,a nozzle with thin wires just upstream of the throat and a nozzle with a smaller convergent angle were manufactured and tested. Initially subcooled hot water at an inlet pressure of 0.47MPa and inlet temperatures of 409.9 to 421.8K (inlet subcoolings of 0.9-12.9K) were used with the nozzle back pressures ranging from 5 to 101.3kPa. The following results were attained:(1)the maximum nonequilibrium pressure drop at the throat decreased and the thrust coefficient increased by 10％; (2)the thrust coefficient was found to be independent of the inlet subcooling and exit stream-expansion ratio; (3)a correlation between the ratio of the exit pressure to the inlet pressure and the appropriate exit stream-expansion ratio was obtained empirically;and (4)the critical flow rate was found to be lower than that for an ordinary convergent-divergent nozzle

Full-gap superconductivity robust against disorder in heavy-fermion CeCu2Si2

A key aspect of unconventional pairing by the antiferromagnetic spin-fluctuation mechanism is that the superconducting energy gap must have opposite sign on different parts of the Fermi surface. Recent observations of non-nodal gap structure in the heavy-fermion superconductor CeCu$_2$Si$_2$ were then very surprising, given that this material has long been considered a prototypical example of a superconductor where the Cooper pairing is magnetically mediated. Here we present a study of the effect of controlled point defects, introduced by electron irradiation, on the temperature-dependent magnetic penetration depth $\lambda(T)$ in CeCu$_2$Si$_2$. We find that the fully-gapped state is robust against disorder, demonstrating that low-energy bound states, expected for sign-changing gap structures, are not induced by nonmagnetic impurities. This provides bulk evidence for $s_{++}$-wave superconductivity without sign reversal.Comment: 5 pages, 4 figures + Supplemental Material (1 page, 1 figure). Will appear in Phys. Rev. Let

One-Center Charge Transfer Transitions in Manganites

In frames of a rather conventional cluster approach, which combines the crystal field and the ligand field models we have considered different charge transfer (CT) states and O 2p-Mn 3d CT transitions in MnO$_{6}^{9-}$ octahedra. The many-electron dipole transition matrix elements were calculated using the Racah algebra for the cubic point group. Simple "local" approximation allowed to calculate the relative intensity for all dipole-allowed $\pi -\pi$ and $\sigma -\sigma$ CT transitions. We present a self-consistent description of the CT bands in insulating stoichiometric LaMn$^{3+}$O$_3$ compound with the only Mn$^{3+}$ valent state and idealized octahedral MnO$_{6}^{9-}$ centers which allows to substantially correct the current interpretation of the optical spectra. Our analysis shows the multi-band structure of the CT optical response with the weak low-energy edge at 1.7 eV, associated with forbidden $t_{1g}(\pi)-e_{g}$ transition and a series of the weak and strong dipole-allowed high-energy transitions starting from 2.5 and 4.5 eV, respectively, and extending up to nearly 11 eV. The most intensive features are associated with two strong composite bands near $4.6\div 4.7$ eV and $8\div 9$ eV, respectively, resulting from the superposition of the dipole-allowed $\sigma -\sigma$ and $\pi -\pi$ CT transitions. These predictions are in good agreement with experimental spectra. The experimental data point to a strong overscreening of the crystal field parameter $Dq$ in the CT states of MnO$_{6}^{9-}$ centers.Comment: 10 pages, 3 figure

Magnetoresistance in Heavily Underdoped YBa_2Cu_3O_{6+x}: Antiferromagnetic Correlations and Normal-State Transport

We report on a contrasting behavior of the in-plane and out-of-plane magnetoresistance (MR) in heavily underdoped antiferromagnetic (AF) YBa_2Cu_3O_{6+x} (x<0.37). The out-of-plane MR (I//c) is positive over most of the temperature range and shows a sharp increase, by about two orders of magnitude, upon cooling through the Neel temperature T_N. A contribution associated with the AF correlations is found to dominate the out-of-plane MR behavior for H//c from far above T_N, pointing to the key role of spin fluctuations in the out-of-plane transport. In contrast, the transverse in-plane MR (I//a(b);H//c) appears to be small and smooth through T_N, implying that the development of the AF order has little effect on the in-plane resistivity.Comment: 4 pages, 5 figures, accepted for publication in Phys.Rev.Let

Transport Anomalies and the Role of Pseudogap in the "60-K Phase" of YBa_{2}Cu_{3}O_{7-\delta}

We report the result of our accurate measurements of the a- and b-axis resistivity, Hall coefficient, and the a-axis thermopower in untwinned YBa_{2}Cu_{3}O_{y} single crystals in a wide range of doping. It is found that both the a-axis resistivity and the Hall conductivity show anomalous dependences on the oxygen content y in the "60-K phase" below the pseudogap temperature T^*. The complete data set enables us to narrow down the possible pictures of the 60-K phase, with which we discuss a peculiar role of the pseudogap in the charge transport.Comment: 4 pages, 4 figures, accepted for publication in PR

DYW domain structures imply an unusual regulation principle in plant organellar RNA editing catalysis

RNA上の遺伝情報を書き換える酵素であるDYWドメインの構造を解明 --植物オルガネラRNA編集のユニークな活性制御--. 京都大学プレスリリース. 2021-06-23.RNA editosomes selectively deaminate cytidines to uridines in plant organellar transcripts—mostly to restore protein functionality and consequently facilitate mitochondrial and chloroplast function. The RNA editosomal pentatricopeptide repeat proteins serve target RNA recognition, whereas the intensively studied DYW domain elicits catalysis. Here we present structures and functional data of a DYW domain in an inactive ground state and activated. DYW domains harbour a cytidine deaminase fold and a C-terminal DYW motif, with catalytic and structural zinc atoms, respectively. A conserved gating domain within the deaminase fold regulates the active site sterically and mechanistically in a process that we termed gated zinc shutter. Based on the structures, an autoinhibited ground state and its activation are cross-validated by RNA editing assays and differential scanning fluorimetry. We anticipate that, in vivo, the framework of an active plant RNA editosome triggers the release of DYW autoinhibition to ensure a controlled and coordinated cytidine deamination playing a key role in mitochondrial and chloroplast homeostasis