Article
Chemistry, Physical
Angel Albavera-Mata, S. B. Trickey, Richard G. Hennig
Summary: This study demonstrates a method for improving the accuracy of calculating spin-crossover energies, and proposes a set of recommended averaged Ueff values for high-throughput calculations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Energy & Fuels
Maalavika S. Iyer, Ilangovan Rajangam
Summary: This study is an experimental comparison of various binary transition metal oxides (BTMOs) and their application as electrode material for supercapacitor (SC). The synthesized CoMoO4, NiMoO4, MnMoO4, and CuMoO4 nanostructures were tested as electrode materials for coin-cell based SC. Among them, NiMoO4 electrode showed excellent electrochemical performance and is a prospective candidate for supercapacitor application.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Multidisciplinary
Xinyi He, Seiya Nomoto, Takehito Komatsu, Takayoshi Katase, Terumasa Tadano, Suguru Kitani, Hideto Yoshida, Takafumi Yamamoto, Hiroshi Mizoguchi, Keisuke Ide, Hidenori Hiramatsu, Hitoshi Kawaji, Hideo Hosono, Toshio Kamiya
Summary: A new approach using hydride anion (H-) substitution for oxide ion is proposed to enhance the ZT value of thermoelectric oxide SrTiO3, achieving environmentally friendly and high-energy conversion efficiency.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Muhammad Usman, Muhammad Tayyab Ahsan, Sofia Javed, Zeeshan Ali, Yiqiang Zhan, Irfan Ahmed, Sajid Butt, Mohammad Islam, Asif Mahmood, M. Aftab Akram
Summary: In this work, mesoporous nanowires with a composition of iron-nickel-cobalt ternary oxide were synthesized and investigated as electrode materials for supercapacitors. The nanowires showed higher specific capacitance and energy density, as well as good cyclic charge/discharge stability. Additionally, an asymmetric device fabricated with these nanowires and graphene exhibited high energy density, power density, and excellent capacitance retention.
JOURNAL OF MATERIOMICS
(2022)
Article
Chemistry, Physical
Jing Yang, Stefano Falletta, Alfredo Pasquarello
Summary: We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. By enforcing the generalized Koopmans'condition on localized electron states and inserting an optimized potential probe, we determine the mixing parameters and achieve band gaps with a mean error of 0.30 eV with respect to experiment. We also propose a perturbative one-shot approach to calculate single-particle eigenvalues, which reduces the computational cost by approximately 85% without loss of accuracy.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Condensed Matter
Hukmi Chand Suthar, O. P. Soni, Kishor Kumar, N. L. Heda, B. L. Ahuja
Summary: Compton scattering measurements were conducted using 59.54 keV γ-rays on Ga2O3 and In2O3 sesquioxides. By considering different exchange and correlation potentials within density functional theory and its hybridisation with Hartree-Fock (PBESOL0 and HSE06), it was found that HSE06 was a better choice for both sesquioxides. The band structures of In2O3 exhibited prominent trapping centers and direct band gaps, suggesting its potential applications in thermoluminescence dosimeters.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Energy & Fuels
S. D. Dhas, P. S. Maldar, M. D. Patil, K. M. Hubali, U. Shembade, S. B. Abitkar, M. R. Waikar, R. G. Sonkawade, G. L. Agawane, A. Moholkar
Summary: In this study, mesoporous NiMnO3 (NMO) nanostructures were successfully prepared and showed high specific capacitance and cyclic stability in 1 M KOH electrolyte as NMO-NF working electrodes. These electrodes exhibited high specific energy, specific power, and coulombic efficiency.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Materials Science, Multidisciplinary
Jakob Kraus, Sebastian Schwalbe, Kai Trepte, Jens Kortus
Summary: This theoretical study evaluates two measures of reactivity for the AQUA20 molecular test set, comparing results from different computational methods in gas phase and aqueous solution. The application of self-interaction correction improves the standard enthalpies of formation for the aqueous solution, but not the ionization potentials.
ADVANCED ENGINEERING MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Rozita Monsef, Masoud Salavati-Niasari, Maryam Masjedi-Arani
Summary: An ideal spinel-perovskite nanocomposite based on Li-Mn-Fe-Si materials was successfully fabricated for electrochemical hydrogen storage. The reaction conditions were engineered to optimize the phase composition and morphological features of the nanostructures. The nanosized products were characterized using various analytical techniques. The electrochemical tests showed that the nanoplate-like LMFO/FSO nanostructures exhibited higher hydrogen storage capacity.
INORGANIC CHEMISTRY
(2022)
Article
Energy & Fuels
Sheng Qiang Zheng, Siew Shee Lim, Chuan Yi Foo, Choon Yian Haw, Wee Siong Chiu, Chin Hua Chia, Poi Sim Khiew
Summary: Transition metal oxides and carbonaceous nanocomposites have been widely studied for high-performance supercapacitors. In this study, highly porous nanostructured NiO/C yolk-shell nanocomposites were prepared by calcination of nickel-based metal-organic frameworks, and the porosity and electrochemical property were further enhanced by incorporating sodium and hierarchical MoS2 nanostructures. The Na-doped MoS2@NiO/C nanocomposites showed superior electrochemical performance, achieving a specific capacitance of 2540.63 F g-1 and an energy density of 36.93 Wh kg-1 in an aqueous-based electrolyte. The excellent capacitance retention and coulombic efficiency after 4000 cycles make this material promising for high-performance supercapacitors.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Multidisciplinary
Enda Hua, Liang Si, Kunjie Dai, Qing Wang, Huan Ye, Kuan Liu, Jinfeng Zhang, Jingdi Lu, Kai Chen, Feng Jin, Lingfei Wang, Wenbin Wu
Summary: The study finds that Ru doping can enhance the anomalous Hall effect at room temperature in transition-metal-oxide heterostructures. The competition between ferromagnetic double-exchange interaction and antiferromagnetic superexchange interaction due to Ru doping leads to spin frustration and spin-glass state, significantly enhancing the extrinsic anomalous Hall effect.
ADVANCED MATERIALS
(2022)
Article
Acoustics
B. Mangin, M. Daroukh, G. Gabard
Summary: A theoretical model based on the multiple-scales technique is proposed to study the propagation of an acoustic mode that encounters multiple turning points in a hardwalled duct with slowly varying geometry and in the presence of mean flow. The model provides insights into the interaction between upstream and downstream travelling waves and its effect on the overall energy balance.
JOURNAL OF SOUND AND VIBRATION
(2022)
Article
Chemistry, Physical
Aming Xie, Xiangpeng Lin, Cheng Zhang, Siyao Cheng, Wei Dong, Fan Wu
Summary: In this study, a delicate oxygen vacancy mediated compounding strategy was reported to improve the structural properties of molybdenum trioxide (MoO3) and construct oxygen vacancy-containing o-MoO3/polypyrrole (o-MoO3/PPy) composites. These composites exhibited excellent electrical conductivity and dielectric loss capability, resulting in outstanding electromagnetic wave (EMW) absorption performance. The optimized o-MoO3/PPy1 sample achieved a wide absorption bandwidth of 6.26 GHz, significantly enhanced compared to o-MoO3. This work provides a valuable strategy for the development of efficient EMW absorption materials based on transition metal oxides.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Review
Engineering, Multidisciplinary
Teng Chen, Yi-wen Hu, Cai Zhang, Zhao-jian Gao
Summary: This review highlights strategies to enhance the thermal decomposition of ammonium perchlorate (AP) by tuning morphology, varying the types of metal ion, and coupling with carbon analogue. Enhanced catalytic performance can be attributed to synergistic effect, increased surface area, more exposed active sites, and accelerated electron transportation.
DEFENCE TECHNOLOGY
(2021)
Article
Physics, Applied
Nareg Ghazikhanian, Javier del Valle, Pavel Salev, Ralph El Hage, Yoav Kalcheim, Coline Adda, Ivan K. Schuller
Summary: Materials displaying resistive switching can be controlled through focused ion beam irradiation, leading to reduced power consumption and improved control in neuromorphic computing applications.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Georg Poelchen, Igor P. Rusinov, Susanne Schulz, Monika Guttler, Max Mende, Alexander Generalov, Dmitry Yu Usachov, Steffen Danzenbaecher, Johannes Hellwig, Marius Peters, Kristin Kliemt, Yuri Kucherenko, Victor N. Antonov, Clemens Laubschat, Evgueni Chulkov, Arthur Ernst, Kurt Kummer, Cornelius Krellner, Denis V. Vyalikh
Summary: The temperature scales at the surfaces of strongly correlated materials have attracted research attention. A two-dimensional Ce Kondo lattice is observed below the surface of the antiferromagnet CeCo2P2. The Ce 4f states become partially occupied and spin-polarized near the surface, interacting strongly with surface states. This study demonstrates the rich and diverse f-driven properties at the surface of materials without f-physics in the bulk.
Article
Chemistry, Multidisciplinary
Anirban Chakraborty, Abhay K. Srivastava, Ankit K. Sharma, Ajesh K. Gopi, Katayoon Mohseni, Arthur Ernst, Hakan Deniz, Binoy Krishna Hazra, Souvik Das, Paolo Sessi, Ilya Kostanovskiy, Tianping Ma, Holger L. Meyerheim, Stuart S. P. Parkin
Summary: Researchers have observed chiral Neel skyrmions in the ferromagnetic compound Fe3GeTe2, which lacks inversion symmetry due to an asymmetric distribution of Fe vacancies. They also found that the size of the skyrmions in FGT depends on its thickness.
ADVANCED MATERIALS
(2022)
Article
Physics, Condensed Matter
Deepak K. Singh, Arthur Ernst, Vitalii Dugaev, Yiyao Chen, Jagath Gunasekera
Summary: Ruthenates provide a comprehensive research platform to study various novel properties, such as quantum magnetism, superconductivity, and magnetic fluctuation mediated metal-insulator transition (MIT). This overview focuses on the quantum mechanical phenomenology in calcium ruthenium oxide with different compositions.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Chemistry, Physical
Martin Rodriguez-Vega, Ze-Xun Lin, Aritz Leonardo, Arthur Ernst, Maia G. Vergniory, Gregory A. Fiete
Summary: This study theoretically explores the effects of low-frequency light pulses in resonance with phonons in the topological and magnetically ordered two-septuple layer (2-SL) MnBi2Te4 (MBT) and MnSb2Te4 (MST). It is found that transient lattice distortions induced by intense laser pulses can change the sign of the interlayer exchange interaction, leading to magnetic order and topological band transitions. Additionally, moderate antisite disorder can facilitate this effect.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Y. W. Windsor, S-E Lee, D. Zahn, V Borisov, D. Thonig, K. Kliemt, A. Ernst, C. Schuessler-Langeheine, N. Pontius, U. Staub, C. Krellner, D. V. Vyalikh, O. Eriksson, L. Rettig
Summary: This study investigates the magnetization dynamics in 4f antiferromagnets and shows that the rate of direct transfer between opposing moments is directly determined by the magnitude of the Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling energy. The results offer a useful approach for fine tuning the speed of magnetic devices.
Article
Multidisciplinary Sciences
Andrey Polyakov, Katayoon Mohseni, Roberto Felici, Christian Tusche, Ying-Jun Chen, Vitaly Feyer, Jochen Geck, Tobias Ritschel, Arthur Ernst, Juan Rubio-Zuazo, German R. Castro, Holger L. Meyerheim, Stuart S. P. Parkin
Summary: In this study, a van der Waals-type heterostructure consisting of the topological insulator Bi2Se3 and a single Se-Ta-Se triple-layer (TL) of H-type TaSe2 was investigated, revealing a reduction in symmetry in the TaSe2-like TL from D-3h to C-3v due to a vertical atomic shift of the tantalum atom. Spin- and momentum-resolved photoemission showed an in-plane spin component on the Fermi surface, forming a surface contour with a helical Rashba-like spin texture.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Rana Saha, Holger L. Meyerheim, Boerge Goebel, Binoy Krishna Hazra, Hakan Deniz, Katayoon Mohseni, Victor Antonov, Arthur Ernst, Dmitry Knyazev, Amilcar Bedoya-Pinto, Ingrid Mertig, Stuart S. P. Parkin
Summary: This study reveals that the self-intercalation of e(2)Cr atoms in CrTe2 can cause an asymmetry in the number of intercalated atoms in the van der Waals gaps between the layers, leading to the formation of non-collinear spin-textures and Neel-type magnetic skyrmions.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Hyeon Han, Hua Zhou, Charles Guillemard, Manuel Valvidares, Arpit Sharma, Yan Li, Ankit K. Sharma, Ilya Kostanovskiy, Arthur Ernst, Stuart S. P. Parkin
Summary: This study uses the hydrogen spillover method to tailor the properties of SrRuO3 thin films by incorporating hydrogen. It is found that the magnetization and Curie temperature of the films are significantly reduced, and the structure evolves from an orthorhombic to a tetragonal phase with increasing hydrogen content. In situ crystal truncation rod measurements show that the structural phase transition is related to tilting of the RuO6 octahedral units. Density functional theory analysis demonstrates that the significant changes in magnetization result from shifts in the Fermi level. These findings provide new insights into the physical properties of SrRuO3 through the modulation of its lattice symmetry and emergent physical phenomena using the hydrogen spillover technique.
ADVANCED MATERIALS
(2023)
Article
Physics, Applied
V. N. Antonov, L. V. Bekenov, A. Ernst
Summary: In this study, the structural, electronic, and magnetic properties of Cr-doped topological insulator Bi2Se3 were investigated using density functional theory and the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method with the generalized gradient approximation. The X-ray absorption spectra and X-ray magnetic circular dichroism at the Cr K and L-2, L-3 edges were theoretically studied from first principles. The calculated results were found to be consistent with experimental data. The complex fine structure of the Cr L-2, L-3 X-ray absorption spectra in Cr-doped Bi2Se3 was interpreted as a mixed valent state rather than a Cr2+ valency state.
LOW TEMPERATURE PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
D. Maryenko, I. V. Maznichenko, S. Ostanin, M. Kawamura, K. S. Takahashi, M. Nakamura, V. K. Dugaev, E. Ya. Sherman, A. Ernst, M. Kawasaki
Summary: The emergence of an interfacial superconducting state in epitaxial heterostructures of LaTiO3 and KTaO3 has been observed, with the superconductivity transition temperature increasing as the thickness of LaTiO3 decreases. This behavior is observed for both (110) and (111) crystal oriented structures. For thick samples, the finite resistance developing below the superconducting transition temperature increases with increasing LaTiO3 thickness. The (001) oriented heterointerface features a high electron mobility of 250 cm(2) V-1 s(-1) and shows no superconducting transition down to 40 mK, consistent with previous reports. Our results suggest a non-trivial impact of LaTiO3 on the superconducting state and demonstrate the possibility of integrating superconducting KTaO3 interfaces with other oxide materials.
Article
Materials Science, Multidisciplinary
Sebastian Paischer, Giovanni Vignale, Mikhail I. Katsnelson, Arthur Ernst, Pawel A. Buczek
Summary: We propose an ab initio method that incorporates the interaction of electrons and magnons in ferromagnets for electronic structure calculations. By approximating complex quantities with time-dependent density functional theory quantities, we develop a simple and affordable algorithm that allows for the study of more complex materials while accounting for the nonlocality of the self-energy. This approach also enables straightforward incorporation of self-consistency and demonstrates good agreement with experimental and theoretical findings for iron and nickel. Additionally, we investigate nonquasiparticle states in the band gap of the half-metallic ferromagnet NiMnSb due to spin-flip excitations.
Article
Materials Science, Multidisciplinary
Vipin Vijayan, L. Chotorlishvili, A. Ernst, S. S. P. Parkin, M. I. Katsnelson, S. K. Mishra
Summary: In a two-dimensional helical spin lattice, the presence of a quantum skyrmionic phase is observed. This topological phase remains stable over a large parameter space before transitioning to a ferromagnetic phase. The stability is enhanced and the topological phase is shifted in the parameter space due to the influence of next-nearest-neighbor interaction. Nonanalytic behavior in the rate function indicates a dynamical quantum phase transition when the system undergoes a quench from the quantum skyrmion phase to a trivial quantum ferromagnetic phase, while no dynamical quantum phase transition is observed when the system quenches from the skyrmion phase to a helical phase.
Article
Materials Science, Multidisciplinary
Rohit K. Shukla, Levan Chotorlishvili, Vipin Vijayan, Harshit Verma, Arthur Ernst, Stuart S. P. Parkin, Sunil K. Mishra
Summary: In this study, we propose a concept of a quantum information diode (QID) by exploiting the effect of nonreciprocal magnons in a system with no inversion symmetry. We demonstrate that by applying an external electric field and utilizing a magnonic crystal, we can control and enhance the asymmetric transmission of quantum information, rectifying the flaw of quantum information.
MATERIALS FOR QUANTUM TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
X. -g. Wang, L. Chotorlishivil, G. Tatara, A. Dyrdal, Guang-hua Guo, V. K. Dugaev, J. Barnas, S. S. P. Parkin, A. Ernst
Summary: In this study, we comprehensively analyze the phason excitations of a skyrmion lattice in synthetic antiferromagnets using three different methods. We propose an analytical model based on three coupled helices and discover a linear gapless mode in the skyrmion lattice. The results are supported by micromagnetic simulations. We also consider the orbital angular momentum and spin pumping current associated with phason excitations.
Article
Materials Science, Multidisciplinary
S. Eremeev, M. M. Otrokov, A. Ernst, E. Chulkov
Summary: Using density functional theory calculations, the atomic, electronic, and magnetic structures of Mn2Bi2Te5 and Mn2Sb2Te5 van der Waals compounds are studied, and their influence on the topological phase is investigated. The results show that the topological insulator phase in Mn2Bi2Te5 is robust, while in Mn2Sb2Te5 it is dependent on the structure. Applying an external magnetic field can lead to different topologically nontrivial phases in Mn2Bi(Sb)2Te5 compounds.
