Article
Physics, Multidisciplinary
Manisha Kumari, Kajal Jindal, Monika Tomar, Pradip K. Jha
Summary: The effect of vacancies on the structural, electronic, and magnetic properties of BiCoO3 (BCO) has been investigated through first principles calculations. The results show that V-Bi vacancy is stabilized in -2 charge state with no change in magnetization and may spontaneously form. V-Co vacancy is stabilized in -1 state under O-poor conditions and exhibits various transition levels under O-rich conditions, resulting in a net magnetization. V-O vacancies are readily formed under O-poor conditions with 0 and +2 charge states. Under O-rich conditions, V-O(1) vacancy is stabilized in 0 and +1 states with a change in magnetization, leading to a net magnetization. V-O(2) vacancy is stabilized as 0 and +2 charge states with no change in net magnetization. Density of states (DOS) analysis shows that V-Bi vacancy leads to the formation of acceptor levels, potentially responsible for p-type conduction, while V-O(2) vacancy leads to the formation of deep traps in BCO.
Article
Materials Science, Multidisciplinary
Shihui Zhang, Resta A. Susilo, Shun Wan, Wen Deng, Bin Chen, Chunxiao Gao
Summary: This work reports the enhanced superconductivity of SnSe2 under decompression and reveals the key mechanism behind the decompression driven superconductivity enhancement. The unusual evolution of superconductivity is explained by a combination of pressure-manipulated carrier concentration and phonon softening during decompression. First-principles calculations reveal that interlayer Se-Se bonding is responsible for these changes. These results demonstrate the critical role of interlayer coupling in the superconductive behavior of layered main-group metal dichalcogenides.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yizhou Liu, Jiewen Xiao, Jahyun Koo, Binghai Yan
Summary: The study introduces the orbital polarization effect to elucidate chiral-induced spin selectivity, revealing the correlation between orbital texture and spin polarization in chiral molecules. The research also predicts the potential of inducing spin-selective phenomena in non-chiral materials.
Article
Nursing
Yinji Jin, Ji-Sun Back, Sun Ho Im, Jong Hyo Oh, Sun-Mi Lee
Summary: This study aimed to determine the risk of pressure injury development in the intensive care unit based on changes in patient conditions. The results showed that periodic monitoring of hematological variables is important for preventing pressure injuries.
JOURNAL OF CLINICAL NURSING
(2023)
Article
Physics, Multidisciplinary
J. Khatua, M. Gomilsek, J. C. Orain, A. M. Strydom, Z. Jaglicic, C. Colin, S. Petit, A. Ozarowski, L. Mangin-Thro, K. Sethupathi, M. S. Ramachandra Rao, A. Zorko, P. Khuntia
Summary: Researchers experimentally investigate a frustrated magnet, Li4CuTeO6, and provide evidence suggesting the presence of a random-singlet ground state in this material.
COMMUNICATIONS PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Mike Tebyetekerwa, Jian Zhang, Sandra Elizabeth Saji, Ary Anggara Wibowo, Sharidya Rahman, Thien N. Truong, Yuerui Lu, Zongyou Yin, Daniel Macdonald, Hieu T. Nguyen
Summary: Theoretical studies predict a wide range of interlayer exciton emission energy amplitudes in twisted two-dimensional heterobilayer transition metal dichalcogenides. However, experimental studies have reported a narrower depth of emission than predicted. In MoS2/WS2 vertical heterobilayers, the twist angle drive induces a wide degree of freedom for the indirect interlayer exciton emission, attributed to the close interlayer spacing and tuneability at various twist angles.
CELL REPORTS PHYSICAL SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher Ireland, Luc Patiny, Berend Smit
Summary: This study explores building a model to predict the color of compounds based on subjective and categorical human color assignments, while also identifying inadequacies in current reporting mechanisms and proposing an alternative approach.
Article
Chemistry, Multidisciplinary
Hiroshi Mizoguchi, Sang-Won Park, Takayoshi Katase, Grigori V. Vazhenin, Junghwan Kim, Hideo Hosono
Summary: This study found that the anti-ReO3-type compound Na3N exhibits metallic nature due to the presence of a crystallographic cavity causing the collapse of the bandgap and the formation of a wide Na 3s conduction band. Na3N is a unique nitride with an electronically active cavity space.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Physics, Multidisciplinary
Xinwei Fan, Xiaoyu Chen, Huan Yang, Hai-Hu Wen
Summary: In the quantum limit, the energies of vortex bound states deviate from analytical results and show unique features. Particularly, in the extreme quantum limit, the energy ratios are closer to 1 : 2 : 3 rather than 1 : 3 : 5. Vortex bound states exhibit distinct behaviors in different temperature regimes.
Article
Chemistry, Physical
Simon Ewing, David A. Mazziotti
Summary: The study extends the variational two-electron reduced density matrix theory to compute energies and properties of strongly correlated periodic systems, successfully predicting correlation-driven phenomena in metallic hydrogen chains and aromatic compounds.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Gaurav K. Shukla, Ajit K. Jena, Nisha Shahi, K. K. Dubey, Indu Rajput, Sonali Baral, Kavita Yadav, K. Mukherjee, Archana Lakhani, Karel Carva, Seung-Cheol Lee, Satadeep Bhattacharjee, Sanjay Singh
Summary: In this study, the anomalous Hall effect (AHE) in the polycrystalline Co2FeAl Heusler compound was investigated using experimental and theoretical approaches. The analysis revealed a high degree of antisite disorder between Fe and Al atoms. The experimental anomalous Hall conductivity (AHC) was found to be 227 S/cm at 2 K, with an intrinsic contribution of 155 S/cm, showing nearly constant variation with temperature.
Article
Materials Science, Multidisciplinary
Pablo Villar Arribi, Luca de' Medici
Summary: The study investigated the metallic phase of LiFeP, LiFeAs, and NaFeAs, considering dynamical electronic correlations within a density functional theory + slave-spin mean-field framework. It was found that the compounds are in different metallic regimes, which may explain the experimental trends of superconductivity in these materials. The research also highlighted limitations of current density-functional theory implementations in predicting band structure details in iron-based superconductors.
Article
Chemistry, Multidisciplinary
Meihong Fan, Bo Zhang, Lina Wang, Zhenyu Li, Xiao Liang, Xuan Ai, Xiaoxin Zou
Summary: A magnesiothermic reduction route was introduced to synthesize phase-pure germanides that are not easily available traditionally. The obtained ruthenium germanide (RuGe) was found to be an efficient non-Pt electrocatalyst for hydrogen evolution, with intrinsic activity close to that of Pt. Both theoretical and experimental studies showed that the excellent performance is attributed to the change in hydrogen site preference induced by germanium, from hollow to efficient Ru top sites.
CHEMICAL COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Emmanouil Frantzeskakis, Ji Dai, Cedric Bareille, Tobias C. Roedel, Monika Guettler, Sheng Ran, Noravee Kanchanavatee, Kevin Huang, Naveen Pouse, Christian T. Wolowiec, Emile D. L. Rienks, Pascal Lejay, Franck Fortuna, M. Brian Maple, Andres F. Santander-Syro
Summary: Spontaneous symmetry breaking leads to phase transitions characterized by an order parameter, with phase transitions involving unknown order parameters being rare but intriguing. The transition of the heavy fermion compound URu2Si2 into the hidden-order phase is still unsolved, with research showing the interaction between heavy fermions and conduction band states near the Fermi level playing a crucial role. Analysis using angle-resolved photoemission spectroscopy reveals that the nonrigid change in the electronic structure between the hidden-order and antiferromagnetic phases suggests a change in the interaction strength between states near the Fermi level is crucial for the phase transition.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Materials Science, Multidisciplinary
Duohui Huang, Lei Chen, Jia Zhang, Peifang Li, Qun Wei, Meiguang Zhang
Summary: A new tetragonal high-pressure phase of PtAs2 was discovered using swarm intelligence structure search technique. The structure transition involved the formation of three-dimensional As puckered networks and an increase in the coordination of Pt. The metallic feature of this new phase was demonstrated by electronic structure analyses.
RESULTS IN PHYSICS
(2021)