Article
Multidisciplinary Sciences
Yuki Hibino, Tomohiro Taniguchi, Kay Yakushiji, Akio Fukushima, Hitoshi Kubota, Shinji Yuasa
Summary: The study elucidates a mechanism behind the enhancement of magnetic-dependent charge-to-spin conversion in ferromagnetic materials, highlighting the dominant role of interfacial contribution and the potential for control via interfacial band engineering. It shows that the efficiency of charge-to-spin conversion in ferromagnets surpasses other materials with reduced symmetry.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Alberto Fernandez-Alarcon, Jochen Autschbach
Summary: This paper presents a conceptual review of a frequently used localized molecular orbital (LMO) analysis method for interpreting NMR parameters in compounds containing elements from across the periodic table. An example focusing on N-15 shielding in a heavy metal complex is presented.
Article
Physics, Multidisciplinary
X. B. Li, L. F. Gan, J. Wang, J. L. Jiao, S. Jin, H. B. Zhuo, C. T. Zhou, S. P. Zhu, X. T. He, B. Qiao
Summary: A semiclassical method is developed to study the spin evolution of a relativistic electron in a fully relativistic laser pulse, showing deviations from the classical method in terms of spin operator mean values. The study also proposes an experimental setup utilizing an asymmetric field of a single-cycle laser to observe the total change of spin easily after interaction.
NEW JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Physical
Ignacio Agustin Aucar, Anastasia Borschevsky
Summary: A four-component relativistic approach is proposed to describe the effects of nuclear spin-dependent parity-violating weak nuclear forces on nuclear spin-rotation tensors, with calculations showing significant relativistic influences and frequency differences. This formalism is important for future experiments aimed at observing PV effects in NSR spectroscopy, highlighting the dramatic effect of relativity on these contributions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
L. L. Tao, Qin Zhang, Huinan Li, Xianjie Wang, Yi Wang, Yu Sui, Bo Song, M. Ye. Zhuravlev
Summary: Quasisymmetry is an approximate symmetry that emerges in low-energy effective theory and commutes with the Hamiltonian at a lower order. It adds desirable properties to the system, such as large Berry curvatures due to small band gaps, which are robust against perturbations.
Article
Chemistry, Physical
Konstantin Komarov, Woojin Park, Seunghoon Lee, Tao Zeng, Cheol Ho Choi
Summary: Relativistic mixed-reference spin-flip (MRSF)-TDDFT is developed to consider spin-orbit coupling (SOC) within the mean-field approximation. It accurately reproduces experimental results and is consistent with four-component (4c) relativistic CASSCF and 4c-CASPT2 calculations for the C, Si, and Ge atoms. Even for Sn, it yields accurate splittings with a small error of about 3%. In the calculations for the molecular 4-thiothymine, SOC-MRSF values are in excellent agreement with SO-GMC-QDPT2 values regardless of geometries and exchange correlation functionals. SOC-MRSF also predicts the possible intersystem crossing of S1 (n7r*) -> T1 (7r7r*) even in thymine with only second-row elements. Therefore, SOC-MRSF is a promising electronic structure protocol for nonadiabatic molecular dynamics (NAMD) in large systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Astronomy & Astrophysics
F. Becattini, M. Buzzegoli, A. Palermo
Summary: It is shown that the shear tensor in a relativistic fluid contributes to the spin polarization of particles in addition to vorticity, acceleration, and temperature gradient. This non-dissipative contribution to the spin polarization vector may have important consequences for solving local polarization puzzles seen in relativistic heavy ion collisions.
Article
Optics
Peng Shi, Luping Du, Mingjie Li, Xiaocong Yuan
Summary: This research proposes a theoretical framework to show that photonic chiral spin textures in optical interfaces originate from the system's symmetry and relativity. The analysis of rotational symmetry in optical systems reveals the crucial role of the local spin momentum distribution in the chiral twisting of local spin vectors.
LASER & PHOTONICS REVIEWS
(2021)
Article
Physics, Multidisciplinary
Bhargab Kakati, Payal Saha, Munima B. Sahariah
Summary: The electronic and magnetic properties of full-Heusler alloy Pt2MnGa with and without spin-orbit coupling are investigated using ab initio density functional theory. Both ferromagnetic and antiferromagnetic spin arrangements are considered, but it is found that the ferromagnetic order is the most stable regardless of spin-orbit coupling. Validations are made using density of states, band structure plots, Bader charge analysis, and charge density distribution. The obtained results suggest the potential application of Pt2MnGa in spintronics devices such as bit-patterned media.
Article
Chemistry, Physical
Asbjorn Rasmussen, Thorsten Deilmann, Kristian S. Thygesen
Summary: The study analyzed a data set of 370 GW band structures of 2D materials, investigating the distribution of QP self-energy corrections and QP weights and their dependence on chemical composition and magnetic state. Proposals were made for controlling the significant error source of linear QP approximation and analyzing the reliability of the 1/N basis set extrapolation, with findings suggesting limited validity of the scissors operator approximation.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Y. Chargui, A. Dhahbi, M. A. J. Ali
Summary: This paper considers a generalized version of the Duffin-Kemmer-Petiau oscillator (DKPO) model for spin-1 bosons by introducing an additional spin-orbit coupling (SOC). The model satisfies the requirements of Lorentz covariance and a conserved four-current, and provides exact solutions for both natural and unnatural parity states and any total angular momentum number. The obtained energy eigenvalues demonstrate that the additional SOC brings radical modifications to the spectroscopy of the DKPO, particularly making the spin-orbit splitting of energy levels independent from oscillator shells. Furthermore, interesting special cases of the model and its non-relativistic limit are discussed.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Martin Testa-Anta, Julia N. Majcherkiewicz, Kai Xu, Alejandro R. Goni, Veronica Salgueirino
Summary: In this study, nanocrystals of antiferromagnetic Cr2O3 are shown to exhibit peculiar lattice dynamics and exceptionally strong spin-phonon coupling via Raman spectroscopy. The coupling strength is governed by the competing antiferromagnetic and ferromagnetic interactions, and changes in the surface spin configuration also play a crucial role. Overall, this work demonstrates the size dependence of the interplay between crystalline and magnetic structures in 3D antiferromagnets and offers a route for spin-phonon coupling engineering at the nanoscale. Moreover, it shows the possibility of coupling phononic excitations with magnetization dynamics at room temperature, providing a highly prospective nanomaterial for novel magnonic device design.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Multidisciplinary Sciences
Nan Xia, Jianpei Xing, Di Peng, Shiyu Ji, Jun Zha, Nan Yan, Yan Su, Xue Jiang, Zhi Zeng, Jijun Zhao, Zhikun Wu
Summary: Nanoparticle assembly has great potential for various applications, but it is hindered by the uncertainty of composition and structure. This study introduces a new synthesis and assembly strategy to achieve precise assembly of nanoparticles with specific structures.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
Kun Jiang
Summary: The interplay between spin-orbit coupling (SOC) and electron correlation leads to the emergence of various quantum phases and transitions, particularly topological insulators and topological transitions. In multi-orbital systems under atomic SOC, electron correlation induces an extra large SOC and alters the topological properties of the ground state. The phase diagrams of the p(x)/p(y) orbital ionic Hubbard model on a honeycomb lattice are well studied using the Hartree-Fock mean field theory. Generally, the strength correction of SOC, Δλ, is proportional to (UMODIFIER LETTER PRIME-J). The form of SOC on multi-orbital materials is also affected by the breakdown of rotation symmetry under correlation. In addition, spontaneous generalized SOC can be found in a non-interacting system that is close to fermionic instability. Using renormalization group, SOC is found to lead to instability near the quadratic band-crossing point, and mean fields at this point are also studied.
CHINESE PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Xiaoming Zhang, Jiale Liu, Feng Liu
Summary: This study generalizes the effective p-wave theory to antisymmetric SOC (ASOC) and demonstrates that various 2D crystals can facilitate the desired ASOC. 314 TSC candidate materials are discovered by screening 2D material databases.
Article
Materials Science, Multidisciplinary
Wulandhari Sudarsono, Wai Yin Wong, Kee Shyuan Loh, Kuan-Ying Kok, Nirwan Syarif, Azim Fitri Zainul Abidin, Ikutaro Hamada
Summary: The study highlights the Fe-N 4 moiety as the active site, with a higher N/C ratio contributing to higher ORR activity. Additionally, the meso-/macroporous structure is crucial for achieving higher overall performance.
MATERIALS RESEARCH BULLETIN
(2022)
Article
Chemistry, Physical
Keita Okuda, Musa Alaydrus, Nagahiro Hoshi, Ikutaro Hamada, Masashi Nakamura
Summary: This study investigated the structures of H2O, OHad, and Li using infrared spectroscopy and density functional theory calculations. By optimizing the coverage of OHad and Li, a quasi-Electrical Double Layer (EDL) model composed of OHad species interacting with hydrated Li+ on Pt(111) was successfully modeled under ultrahigh vacuum conditions. Modeling the EDL, including the outer Helmholtz plane, is beneficial for identifying the microscopic details of the EDL under electrochemical conditions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Multidisciplinary Sciences
Alveena Z. Khan, Jacob Alitt, Rhiannon Germaney, Ikutaro Hamada, Peter P. Wells, Nikolaos Dimitratos, C. Richard A. Catlow, Alberto Villa, Arunabhiram Chutia
Summary: In this study, we used comparative density functional theory to investigate the geometrical and electronic properties of the furfural (Ff) molecule on low index Ni, Pd, and Pt surfaces, aiming to understand the mechanistic insights into the experimentally measured catalytic reactivities of these metal catalysts. We found that the stability of the Ff molecule on these surfaces can be explained by the hybridization between the nearest C and O p-orbitals of the Ff molecule and the metal d-states. The hybridization between atoms with higher electronegativity and the metal d-states plays a crucial role in determining the stability of these systems. Moreover, electron transfer from metal to the Ff molecule was observed on the Ni and Pd surfaces, while the reverse process occurred on the Pt surface.
ROYAL SOCIETY OPEN SCIENCE
(2022)
Article
Chemistry, Physical
M. Hussein N. Assadi, Christopher J. Kirkham, Ikutaro Hamada, Dorian A. H. Hanaor
Summary: Using density functional calculations, the insertion/extraction of Mg ions in Mg3Bi2 as a Mg ion battery anode was studied. The (110) facet was found to be the most stable termination and vacating a Mg2+ ion from the octahedral site was more favorable for both surface and bulk regions. The diffusion barriers among the tetrahedral sites were approximately three times smaller than those among octahedral sites, resulting in the sequential vacancy of octahedral sites and diffusion through tetrahedral sites during the magnesiation/demagnesiation process. The spin-orbit interaction had a minor effect on diffusion barriers but lowered the vacancy formation energy of Mg.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Yuji Hamamoto, Hiroyuki Sawada, Sasfan Arman Wella, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa
Summary: The structural and electronic properties of lead phthalocyanine (PbPc) adsorbed on graphene are studied theoretically using the van der Waals density functional method. It is found that an extended state similar to an image potential state (IPS) emerges in a close-packed PbPc monolayer, hybridizing with the lowest IPS of graphene to form bonding and antibonding states at the PbPc-graphene interface. The effective masses of the hybrid IPSs are increased due to the adsorption of PbPc.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Kotaro Takeyasu, Yasutaka Sawaki, Takumi Imabayashi, Septia Eka Marsha Putra, Harry Handoko Halim, Jiamei Quan, Yuji Hamamoto, Ikutaro Hamada, Yoshitada Morikawa, Takahiro Kondo, Tadahiro Fujitani, Junji Nakamura
Summary: This study investigates the reaction mechanism of CH3OH synthesis on Cu catalysts through a combination of experimental and theoretical methods. It is found that the hydrogenation of HCOOa is a potentially rate-determining step, and the activation energy of the reaction is explained.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Thanh Ngoc Pham, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa
Summary: This study investigates the coadsorption and complex formation of nitric oxide (NO) and water (H2O) on Cu(111) using theoretical methods. The results show that mixed nNO-mH(2)O complexes on Cu(111) are more stable than separated NO and H2O clusters due to attractive NO-H2O and NO-NO interactions. Hydrogen bonding and NO-NO interaction play crucial roles in the coadsorption.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Applied
Kenji Yoshida, Ikutaro Hamada, Kazuhiko Hirakawa
Summary: We report charge-state-dependent electron transport through single C-60 molecule transistors with ferromagnetic Ni electrodes. We have found that adding an extra electron to the equilibrium state of the C-60 molecule significantly enhances the coupling between the molecule and the Ni electrodes. Furthermore, the magnetization configuration of the Ni electrodes also modulates the hybridization in the strong coupling region, resulting in a large change in conductivity upon magnetization reversal. This work demonstrates the great potential of ferromagnetic metal electrodes in controlling the transport characteristics of single molecule transistors through modulation of charge states and/or magnetization configurations.
APPLIED PHYSICS EXPRESS
(2022)
Article
Chemistry, Physical
Azim Fitri Zainul Abidin, Ikutaro Hamada
Summary: It has been established that nitrogen coordinated transition metal moieties are responsible for higher catalytic activity in the oxygen reduction reaction. However, there is variation in the results obtained from density functional theory calculations, causing controversy. This study assesses the accuracy of different exchange-correlation functionals and finds that a proper choice of functional is crucial for precise description of catalytic activity.
Article
Physics, Applied
A. M. Lietz, R. E. Groenewald, P. Scherpelz, M. M. Hopkins
Summary: This study presents particle-in-cell simulations of cesium vapor thermionic converters, revealing the dominant role of multi-step ionization and the non-Maxwellian electron energy distribution functions. A comparison with previous approaches shows significant differences in ionization rates due to the assumption of Maxwellian electron distributions. The nature of the plasma sheaths in the obstructed regime remains an open question.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Young Hyun Choi, Septia Eka Marsha Putra, Yuichiro Shiozawa, Shunsuke Tanaka, Kozo Mukai, Ikutaro Hamada, Yoshitada Morikawa, Jun Yoshinobu
Summary: The adsorption states and thermal process of methane on a stepped Pt surface were studied using TPD, IRAS, and DFT calculations. The adsorption energy for methane on the step site was found to be higher than that on the terrace site. IRAS spectrum showed distinct peaks for adsorbed methane on the step site, indicating different stretching and deformation modes. DFT calculations suggested that the most stable adsorption structure was a 2H structure with elongated C-H bonds towards the Pt step atom, indicating slight activation of the adsorbed methane.
Article
Chemistry, Physical
Azim Fitri Zainul Abidin, Ikutaro Hamada
Summary: We investigated the oxygen reduction reaction (ORR) on single atom catalysts, Fe-N-4-C and Co-N-4-C, embedded in graphene using the effective screening medium method combined with the reference interaction site model (ESM-RISM). Constant electrode potential simulations showed comparable ORR activities for Fe-N-4-C and Co-N-4-C, contrary to the results obtained from constant charge simulations where Co-N-4-C exhibited superior performance. The study emphasized the significance of variable charge in simulating electrochemical reactions, enabled by ESM-RISM.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Muhammad Rifqi Al Fauzan, Thanh Ngoc Pham, Harry Handoko Halim, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa
Summary: In this study, the NO reduction reaction on different Cu surfaces was investigated at various temperatures. It was found that the reaction can occur through monomer dissociation and dimer-mediated dissociation pathways. During the cold start period, dimer-mediated dissociation is the predominant reaction, while at typical catalyst temperatures, monomer dissociation also takes place, leading to a decrease in NO conversion.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Condensed Matter
Luong Thi Ta, Yoshitada Morikawa, Ikutaro Hamada
Summary: The electronic and optical properties of the hydrogen boride sheet were studied using the many-body perturbation theory with the perturbative GW (G(0)W(0)) approximation. It was found that the hydrogen boride sheet exhibits a semimetallic electronic structure, confirming previous theoretical studies. Additionally, the optical spectrum calculated based on quasiparticle energies agrees well with experimental results. This work suggests that the G(0)W(0) approximation may be valuable for predicting precise electronic and optical properties of the hydrogen boride sheet and its derivatives.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Kunihiko Yamauchi, Ikutaro Hamada
Summary: The effect of hydrogen doping on the crystal structure and electronic state of SmNiO3 was investigated using density functional theory. It was found that 50% hydrogen doping results in a stable atomic structure with insulating property. The stable structure exhibits a unique charge distribution pattern and Jahn-Teller distortion.