Symmetry breaking induced insulating electronic state in Pb9_{9}Cu(PO4_4)6_6O

The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional theory (DFT) calculations with the inclusion of an on-site Hubbard interaction $U$ consistently predict the presence of flat bands crossing the Fermi level. This is in contrast to DFT plus dynamical mean field theory calculations, which reveal the Mott insulating behavior for the stoichiometric Pb$_{9}$Cu(PO$_4$)$_6$O compound. Nevertheless, the existing calculations are all based on the $P6_3/m$ structure, which is argued to be not the ground-state structure. Here, we revisit the electronic structure of Pb$_{9}$Cu(PO$_4$)$_6$O with the energetically more favorable $P\bar{3}$ structure, fully taking into account electronic symmetry breaking. We examine all possible configurations for Cu substituting the Pb sites. Our results show that the doped Cu atoms exhibit a preference for substituting the Pb2 sites than the Pb1 sites. In both cases, the calculated substitutional formation energies are large, indicating the difficulty in incorporating Cu at the Pb sites. We find that most of structures with Cu at the Pb2 site tend to be insulating, while the structures with both two Cu atoms at the Pb1 sites (except one configuration) are predicted to be metallic by DFT+$U$ calculations. However, when accounting for the electronic symmetry breaking, some Cu-doped configurations previously predicted to be metallic (including the structure studied in previous DFT+$U$ calculations) become insulating. Our work highlights the importance of symmetry breaking in obtaining correct electronic state for Pb$_{9}$Cu(PO$_4$)$_6$O, thereby reconciling previous DFT+$U$ and DFT+DMFT calculations.Comment: 19 pages, 9 figures (including Supplementary Material

Computation and Data Driven Discovery of Topological Phononic Materials

© 2021, The Author(s). The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts have been extended into phonons, boosting the birth of topological phononics (TPs). Here, we present a high-throughput screening and data-driven approach to compute and evaluate TPs among over 10,000 real materials. We have discovered 5014 TP materials and grouped them into two main classes of Weyl and nodal-line (ring) TPs. We have clarified the physical mechanism for the occurrence of single Weyl, high degenerate Weyl, individual nodal-line (ring), nodal-link, nodal-chain, and nodal-net TPs in various materials and their mutual correlations. Among the phononic systems, we have predicted the hourglass nodal net TPs in TeO3, as well as the clean and single type-I Weyl TPs between the acoustic and optical branches in half-Heusler LiCaAs. In addition, we found that different types of TPs can coexist in many materials (such as ScZn). Their potential applications and experimental detections have been discussed. This work substantially increases the amount of TP materials, which enables an in-depth investigation of their structure-property relations and opens new avenues for future device design related to TPs

Mixed organic acids improve nutrients digestibility, volatile fatty acids composition and intestinal microbiota in growing-finishing pigs fed high-fiber diet

Objective The objective of this study was to investigate effects of mixed organic acids (MOA) on nutrient digestibility, volatile fatty acids composition and intestinal microbiota in growing-finishing pigs fed high wheat bran diet. Methods Six crossbred barrows (Duroc×Landrace×Yorkshire), with an average body weight 78.8±4.21 kg, fitted with T-cannulas at the distal ileum, were allotted to a double 3×3 Latin square design with 3 periods and 3 diets. Each period consisted of a 5-d adjustment period followed by a 2-d total collection of feces and then a 2-d collection of ileal digesta. The dietary treatments included a corn-soybean-wheat bran basal diet (CTR), mixed organic acid 1 diet (MOA1; CTR+3,000 mg/kg OA1), mixed organic acid 2 diet (MOA2; CTR+2,000 mg/kg OA2). Results Pigs fed MOA (MOA1 or MOA2) showed improved (p<0.05) apparent total tract digestibility (ATTD) of gross energy, dry matter and organic matter, and pigs fed MOA2 had increased (p<0.05) ATTD of neutral detergent fiber compared to CTR. Dietary MOA supplementation decreased (p<0.05) pH value, and improved (p<0.01) concentrations of lactic acid and total volatile fatty acids (TVFA) in ileum compared to CTR. Pigs fed MOA showed higher (p<0.05) concentration of acetic acid, and lower (p<0.05) content of formic acid in feces compared to CTR. Pigs fed MOA1 had increased (p<0.05) concentration of TVFA and butyric acid in feces. Pigs fed MOA1 showed higher concentration of Lactobacillus and lower concentration of Escherichia in feces compared to CTR. Conclusion Dietary supplementation of MOA 1 or 2 could improve nutrients digestibility, TVFA concentration and intestinal flora in growing-finishing pigs fed high fiber diet

AR Learning Environment Integrated with EIA Inquiry Model: Enhancing Scientific Literacy and Reducing Cognitive Load of Students

This study constructed the EIA (Experience–Inquiry–Application) model to evaluate its extent on promoting scientific inquiry activities under an AR learning environment in an upper primary science course setting. Two hundred and nine fifth-grade Chinese students were randomly assigned to one of the three conditions, as a quasi-experiment was conducted to investigate how the EIA model and the AR learning environment influence students’ science learning. Both quantitative and qualitative data were collected. Quantitative data suggest that students who participated in the EIA model under the AR setting performed the best; it also gives evidence to support that both the EIA model and the AR environment has significant positive effects on students’ performance in science learning. Qualitative data, in the form of a semi-structured interview with teachers and students, reveal that AR is able to be used for experiments that were originally deemed impossible, and it inspires students’ motivation for knowledge acquisition. Moreover, the EIA model empowers students in small-group collaboration, and is a good pedagogical tool to summarize units. EIA and AR form a bond of theory and technology and it strengthens students in manifold ways when it is deeply interwoven

Impact of Through-Hole Defects on the Electro-Explosive Properties of Exploding Foil Transducers

This study examines the impact of surface defects on the electro-explosive properties of metal explosive foil transducers. Specifically, it focuses on the effects of defects in the bridge foil and their influence on the electrical explosion time and transduction efficiency. To analyze these effects, a current-voltage simulation model is developed to simulate the behavior of a defective bridge foil. The simulation results are validated through experimental current-voltage measurements at both ends of the bridge area. The findings reveal that the presence of through-hole defects on the surface of the bridge foil leads to an advancement in the electrical explosion time and a reduction in the transduction efficiency of the bridge foil. A performance comparison is made between the defective bridge foil and a defect-free copper foil. As observed, a through-hole defect with a radius of 20 μm results in a 1 ns advance in the blast time and a 1.52% decrease in energy conversion efficiency. Similarly, a through-hole defect with a radius of 50 μm causes a 51 ns advancement in the blast time and a 13.96% reduction in the energy conversion efficiency. These findings underscore the detrimental effects of surface defects on the electro-explosive properties, emphasizing the importance of minimizing defects to enhance their performance

Topological massive Dirac fermions in beta-tungsten

Topological massive Dirac fermions in beta-tungste