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Abstract Large-scale moiré systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moiré band structures in twisted bilayer MoTe2 with two approaches: (a) large-scale plane-wave basis first principle calculation down to 2.88°, (b) transfer learning structure relaxation + local-basis first principles calculation down to 1.1°. We use two types of van der Waals corrections: the D2 method of Grimme and the density-dependent energy correction, and find that the density-dependent energy correction yields a continuous evolution of bandwidth with twist angles. Based on the above results. we develop a complete continuum model with a single set of parameters for a wide range of twist angles, and perform many-body simulations at ν = −1, −2/3, −1/3.

Abstract Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive phase transitions are usually slow due to the large energy barrier. Nevertheless, the reconstructive phase transformation from β- to λ-Ti3O5 exhibits an ultrafast and reversible behavior. Despite extensive studies, the underlying microscopic mechanism remains unclear. Here, we discover a kinetically favorable in-plane nucleated layer-by-layer transformation mechanism through metadynamics and large-scale molecular dynamics simulations. This is enabled by developing an efficient machine learning potential with near first-principles accuracy through an on-the-fly active learning method and an advanced sampling technique. Our results reveal that the β−λ phase transformation initiates with the formation of two-dimensional nuclei in the a b-plane and then proceeds layer-by-layer through a multistep barrier-lowering kinetic process via intermediate metastable phases. Our work not only provides important insight into the ultrafast and reversible nature of the β−λ transition, but also presents useful strategies and methods for tackling other complex structural phase transitions.

Abstract The optimization of crystalline orientation of a Zn metal substrate to expose more Zn(0002) planes has been recognized as an effective strategy in pursuit of highly reversible Zn metal anodes. However, the lattice mismatch between substrate and overgrowth crystals has hampered the epitaxial sustainability of Zn metal. Herein, we discover that the presence of crystal grains deviating from [0001] orientation within a Zn(0002) metal anode leads to the failure of epitaxial mechanism. The electrodeposited [0001]-uniaxial oriented Zn metal anodes with a single (0002) texture fundamentally eliminate the lattice mismatch and achieve ultra-sustainable homoepitaxial growth. Using high-angle angular dark-filed scanning transmission electron microscopy, we elucidate the homoepitaxial growth of the deposited Zn following the “~ABABAB~” arrangement on the Zn(0002) metal from an atomic-level perspective. Such consistently epitaxial behavior of Zn metal retards dendrite formation and enables improved cycling, even in Zn||NH4V4O10 pouch cells, with a high capacity of 220 mAh g−1 for over 450 cycles. The insights gained from this work on the [0001]-oriented Zn metal anode and its persistently homoepitaxial mechanism pave the way for other metal electrodes with high reversibility.

IntroductionChronic diseases are becoming a serious threat to the physical and mental health of older people in China as their aging process picks up speed. Home hospice care addresses diverse needs and enhances the quality of life for older adult individuals nearing the end of life. To ensure the well-being of chronically ill older adults at the end of life, it is vital to explore and assess the multidimensional hospice needs of terminally ill older individuals in their homes. The aim of this study was to investigate the current situation of home hospice care needs of Chinese older adults with chronic diseases at the end of life, and to analyze the influencing factors (sociodemographic and disease-related factors).MethodsIn this cross-sectional study, 247 older adult people with chronic diseases at the end of life were selected from the communities of 4 community health service centers in Jinzhou City, Liaoning Province from June to October 2023 by random sampling method. A general information questionnaire and the home hospice care needs questionnaire developed by our research group were used to investigate. Independent samples t-test or one-way ANOVA was used to compare the differences in the scores of different characteristics, and the factors with significant differences were selected for multivariate linear regression analysis to determine the final influencing factors.ResultsThe total score of home hospice needs of the dying older adult was 115.70 ± 12, with the mean scores for each dimension in descending order being Information Needs (3.96 ± 0.61), Social Support Needs (3.96 ± 0.44), Spiritual Needs (3.92 ± 0.43), Physical Needs (3.60 ± 0.59), Psychological Needs (3.37 ± 0.65). Status of residence, duration of illness (year), the type of disease, and self-care ability were influential factors in the total score of home hospice needs.DiscussionThe need for hospice care for the terminally ill older adult is high, and healthcare professionals should implement services according to the influencing factors of need to meet their multidimensional needs and improve their quality of life.

IntroductionWith increased life expectancy in the Chinese population coupled with chronic disease the care needs of people at the end of life are attracting much attention. Home hospice care can help the dying older adult achieve comfort and maintain their dignity at home. However, dying at home means great responsibility and challenge for family caregivers, and there are many unmet needs. The study aimed to investigate the home hospice care needs of family caregivers of older adult people with chronic diseases at the end of life in China, and to analyze the influencing factors of home hospice care needs of caregivers.MethodsIn this cross-sectional study, from May to September 2023, 4 community health service centers were selected by stratified sampling from seven administrative districts in Jinzhou City, Liaoning Province, where home hospice care was piloted. Then 224 family caregivers were selected from the communities of seven community service centers by simple random sampling method. A general information questionnaire and the home hospice care needs questionnaire developed by our research group were used to investigate. Univariate analysis was used to compare the differences in the scores of different characteristics, and the factors with significant differences were selected for multivariate linear regression analysis to determine the final influencing factors.ResultsThe total score of hospice care needs of family caregivers was 121.61 ± 15.24, among which the end-of-life knowledge need dimension score was 24.04 ± 2.71, the highest score index was 80.13%, while the symptom control need score was 15.58 ± 3.39, the lowest score index was 62.32%. In addition, Caregivers with caregiving experience, dying older adult with longer disease duration, and dying older adult with higher levels of education were the factors influencing the total need for home hospice care among family caregivers, with a variance explained of 22.7%.DiscussionThe needs of family caregivers of the terminally ill older adult are high, and healthcare professionals should implement services to meet their multidimensional needs and improve the quality of care according to the factors affecting their needs.

We investigate the moiré band structures and the strong correlation effects in twisted bilayer MoTe2 for a wide range of twist angles, employing a combination of various techniques. Using large-scale first-principles calculations, we pinpoint realistic continuum modeling parameters, subsequently deriving the maximally localized Wannier functions for the top three moiré bands. Simplifying our model with reasonable assumptions, we obtain a minimal two-band model, encompassing Coulomb repulsion, correlated hopping, and spin exchange. Our minimal interaction models pave the way for further exploration of the rich many-body physics in twisted MoTe2. Furthermore, we explore the phase diagrams of the system through Hartree-Fock approximation and exact diagonalization (ED). Our two-band ED analysis underscores significant band-mixing effects in this system, which enlarge the optimal twist angle for fractional quantum anomalous Hall states. [ABSTRACT FROM AUTHOR]

We investigate the moiré band structures and the strong correlation effects in twisted bilayer MoTe2 for a wide range of twist angles, employing a combination of various techniques. Using large-scale first-principles calculations, we pinpoint realistic continuum modeling parameters, subsequently deriving the maximally localized Wannier functions for the top three moiré bands. Simplifying our model with reasonable assumptions, we obtain a minimal two-band model, encompassing Coulomb repulsion, correlated hopping, and spin exchange. Our minimal interaction models pave the way for further exploration of the rich many-body physics in twisted MoTe2. Furthermore, we explore the phase diagrams of the system through Hartree-Fock approximation and exact diagonalization (ED). Our two-band ED analysis underscores significant band-mixing effects in this system, which enlarge the optimal twist angle for fractional quantum anomalous Hall states. [ABSTRACT FROM AUTHOR]

Recent studies have reported the experimental discovery that nanoscale specimens of even a natural material, such as diamond, can be deformed elastically to as much as 10% tensile elastic strain at room temperature without the onset of permanent damage or fracture. Computational work combining ab initio calculations and machine learning (ML) algorithms has further demonstrated that the bandgap of diamond can be altered significantly purely by reversible elastic straining. These findings open up unprecedented possibilities for designing materials and devices with extreme physical properties and performance characteristics for a variety of technological applications. However, a general scientific framework to guide the design of engineering materials through such elastic strain engineering (ESE) has not yet been developed. By combining first-principles calculations with ML, we present here a general approach to map out the entire phonon stability boundary in six-dimensional strain space, which can guide the ESE of a material without phase transitions. We focus on ESE of vibrational properties, including harmonic phonon dispersions, nonlinear phonon scattering, and thermal conductivity. While the framework presented here can be applied to any material, we show as an example demonstration that the room-temperature lattice thermal conductivity of diamond can be increased by more than 100% or reduced by more than 95% purely by ESE, without triggering phonon instabilities. Such a framework opens the door for tailoring of thermal-barrier, thermoelectric, and electro-optical properties of materials and devices through the purposeful design of homogeneous or inhomogeneous strains. [ABSTRACT FROM AUTHOR]

Polar metals are challenging to identify spectroscopically because the fingerprints of electric polarization are often obscured by the presence of screening charges. Here, we unravel unambiguous signatures of a distortive polar order buried in the Fermi sea by probing the nonlinear optical response of materials driven by tailored terahertz fields. We apply this strategy to investigate the topological crystalline insulator Pb1-xSnxTe, tracking its soft phonon mode in the time domain and observing the occurrence of inversion symmetry breaking as a function of temperature. By combining measurements across the material's phase diagram with ab initio calculations, we demonstrate the generality of our approach. These results highlight the potential of terahertz driving fields to reveal polar orders coexisting with itinerant electrons, thus opening additional avenues for material discovery. [ABSTRACT FROM AUTHOR]