Article
Astronomy & Astrophysics
Victor E. Ambrus, Radoslaw Ryblewski, Rajeev Singh
Summary: In this study, the propagation properties of spin degrees of freedom were analyzed within the framework of relativistic hydrodynamics. The analytical expression for the spin wave velocity was derived, showing that it approaches half the speed of light in the ultrarelativistic limit. It was found that only the transverse degrees of freedom propagate, similar to electromagnetic waves. Additionally, the effect of dissipative corrections and the damping coefficients for the case of Maxwell-Jüttner statistics were considered.
Article
Physics, Multidisciplinary
Kaijie Yang, Yuanxi Wang, Chao-Xing Liu
Summary: This work discovers a nontrivial spin texture, spin antivortex, on a 2D monolayer Pb on SiC substrate and demonstrates its topological stability. It also observes the Lifshitz transition of Fermi surfaces and rapid variation of response coefficients.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Farhad Sattari
Summary: In this study, the effect of the external Rashba interaction on the properties of spin transport in a magnetic MoS2 superlattice was theoretically investigated. The results show that the spin conductance of the magnetic MoS2 superlattice heavily depended on the applied external magnetic field in the presence of more than one barrier. The spin polarization exhibited oscillating behavior in terms of the energy of the incident electron and the strength of the Rashba interaction.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Multidisciplinary
Cong Xiao, Huiying Liu, Weikang Wu, Hui Wang, Qian Niu, Shengyuan A. Yang
Summary: An intrinsic nonlinear electric spin generation effect dominant in centrosymmetric magnets is proposed, with the band geometric origin and symmetry characters clarified. This effect, determined solely by the material's band structure, represents a material characteristic. Combining theory and calculations, sizable nonlinear spin generation in single-layer MnBi2Te4 is predicted, which can be detected experimentally. This theory opens a new route for all-electric controlled spintronics in centrosymmetric magnets, beyond the current paradigm based on linear spin response.
PHYSICAL REVIEW LETTERS
(2022)
Article
Astronomy & Astrophysics
HyungJoo Kim, Sungtae Cho, Su Houng Lee
Summary: We propose a new method to study a hadron's spin content by analyzing its response in a rotating frame. By examining the responses of quarks and gluons in this frame, we can determine the spin-rotation coupling and reveal the hadron's spin content. Our findings show that the spin-rotation coupling can be described by a universal formula, which allows us to identify the total spin of specific quarkonia in terms of the angular momentum of quarks and gluons. We also discover that the spin content of certain quarkonia, such as J/psi, differs slightly from the conventional quark model prediction.
Article
Astronomy & Astrophysics
Shuai Y. F. Liu, Yi Yin
Summary: This study verifies that chemical potential and temperature gradient can induce spin Hall current in heavy-ion collisions, and proposes to detect it by measuring local spin polarization of Lambda (Λ) hyperon. The induced directed spin flow varies at different collision energies and is highly sensitive to rapidity.
Article
Chemistry, Physical
Jonathan Pelliciari, Sangjae Lee, Keith Gilmore, Jiemin Li, Yanhong Gu, Andi Barbour, Ignace Jarrige, Charles H. Ahn, Frederick J. Walker, Valentina Bisogni
Summary: Resonant inelastic X-ray scattering was used to investigate the spectrum of spin excitations in mesoscopic Fe films, revealing that as the thickness is reduced, ferromagnetic spin excitations in the films renormalize to lower energies along the out-of-plane direction while maintaining their dispersion in the in-plane direction. This thickness dependence was explained by Heisenberg model calculations considering the confinement in the out-of-plane direction caused by the loss of Fe bonds.
Article
Chemistry, Physical
Clemens Vittmann, James Lim, Dario Tamascelli, Susana F. Huelga, Martin B. Plenio
Summary: This study examines the role of delocalized phonon modes in electron transport in chiral structures and demonstrates that spin selectivity can originate from spin-dependent energy and momentum conservation in electron-phonon scattering events. The degree of spin polarization, however, depends on environmental factors and the presence of external driving fields. The parametric dependence allows for experimentally testable predictions of the model.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Astronomy & Astrophysics
Samapan Bhadury, Wojciech Florkowski, Amaresh Jaiswal, Avdhesh Kumar, Radoslaw Ryblewski
Summary: This study extends the recent formulation of perfect-fluid hydrodynamics for spin-polarized fluids to include dissipation, using the classical description of spin degrees of freedom. The analysis is based on classical kinetic equations for massive particles with spin 1/2, treating collision terms in the relaxation time approximation. The kinetic-theory framework allows for the calculation of a complete set of new kinetic coefficients characterizing dissipative spin dynamics.
Article
Astronomy & Astrophysics
Ziyue Wang
Summary: The dynamical evolution of spin of a massive probe fermion in a hot QED plasma at local equilibrium is studied using quantum kinetic theory. The axial kinetic equation is derived including the collision terms to the first order of gradients and leading logarithmic order of the coupling. The relaxation time can be extracted as an operator around global equilibrium where the collision terms vanish. The axial kinetic equation is further decomposed into kinetic equations for the axial-charge density and the transverse magnetic dipole moment. Preliminary numerical analysis illustrates the polarization and diffusion effects between the massless limit and nonrelativistic limit.
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
Multidisciplinary Sciences
Michael S. Spencer, Yongping Fu, Andrew P. Schlaus, Doyk Hwang, Yanan Dai, Matthew D. Smith, Daniel R. Gamelin, X-Y Zhu
Summary: This study demonstrates photonic analogs of SOC in exciton-polaritons and their condensates in birefringent lead halide perovskite single crystal microcavities. Anisotropy in the crystal coupled with mode splitting in the optical cavity leads to a non-Abelian gauge field, allowing exciton-polaritons to undergo phase transitions to competing condensates with orthogonal polarizations near degenerate points. These exciton-polaritons and condensates, unlike their pure photonic counterparts, inherit nonlinearity from their excitonic components, serving as potential quantum simulators for many-body SOC processes.
Article
Nanoscience & Nanotechnology
Yinong Zhang, Chengxin Xiao, Dmitry Ovchinnikov, Jiayi Zhu, Xi Wang, Takashi Taniguchi, Kenji Watanabe, Jiaqiang Yan, Wang Yao, Xiaodong Xu
Summary: Monolayer semiconducting transition metal dichalcogenides possess broken inversion symmetry and strong spin-orbit coupling, resulting in a unique spin-valley locking effect. In stacked multilayers, this effect leads to the formation of a spin-valley locked superlattice structure. Dipolar excitons, which have the electron and hole constituents separated in an every-other-layer configuration, become optically bright through hybridization with intralayer excitons. The reflectance spectra further reveal the presence of excited state orbitals and fine spectroscopy structures, indicating a sizable binding energy.
NATURE NANOTECHNOLOGY
(2023)
Article
Chemistry, Physical
Jing-Jing He, Hui-Min Ni, Fang-Wen Guo, Jia-Bei Dong, Wen-Dou Cui, Tian-Yi Lu, Jia-Ren Yuan, Yan-Dong Guo, Xiao-Hong Yan
Summary: In this study, the spin-dependent electron transmission characteristics of PC3 monolayer are investigated. The results show that it has the ability to switch between spin-polarized and unpolarized states, and achieve any ratio between spin-up and spin-down electrons. The research highlights the potential of PC3 as a novel nanoelectronic material for spintronics applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Nanoscience & Nanotechnology
V Rouco, F. Gallego, D. Hernandez-Martin, D. Sanchez-Manzano, J. Tornos, J. Beltran, M. Cabero, F. Cuellar, D. Arias, G. Sanchez-Santolino, F. J. Mompean, M. Garcia-Hernandez, A. Rivera-Calzada, M. Varela, M. C. Munoz, C. Leon, Z. Sefrioui, J. Santamaria
Summary: The research demonstrates that independent control of ferroelectric and oxygen vacancy switching in multiferroic interfaces allows for controlled inversion of interface spin polarization. This opens up new possibilities for the development of neuromorphic devices, where electronic responses are controlled by electrochemical degrees of freedom.
Article
Chemistry, Physical
Tobias Schafer, Florian Libisch, Georg Kresse, Andreas Gruneis
Summary: An embedding approach is presented to efficiently handle local electron correlation effects in periodic environments by integrating high-level correlation calculations into low-level ones. The method demonstrates accelerated convergence with respect to the local fragment size and has shown capabilities in accurately calculating adsorption energies of molecules and lattice impurities in solids.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Fei Wang, Zhongling Lang, Likai Yan, Alessandro Stroppa, Josep M. Poblet, Coen de Graaf
Summary: The interconversion of M3+-H2O in Preyssler-type polyoxometalates is found to be the main origin of ferroelectricity, suggesting that tuning the single-molecule ferroelectricity can be achieved by selecting suitable M3+-H2O.
Article
Chemistry, Multidisciplinary
Kai Li, Zhi-Gang Li, Jun Xu, Yan Qin, Wei Li, Alessandro Stroppa, Keith T. Butler, Christopher J. Howard, Martin T. Dove, Anthony K. Cheetham, Xian-He Bu
Summary: In this study, the nature of ferroelectric phase transitions in hybrid organic-inorganic perovskite ferroelectrics was investigated through structural analysis and lattice dynamics calculations. It was found that the vibrational entropy change of the lattice, along with the rotational entropy change, plays a crucial role in the ferroelectric transition, suggesting that both local and extended lattice fluctuations can be manipulated to create ferroelectricity.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Monirul Shaikh, Alessandro Stroppa, Saurabh Ghosh
Summary: The study suggests that a potential two-dimensional ferromagnetic material based on metal-organic frameworks, Cr(COOH)(3), could be stabilized in a ferromagnetic state. Its dynamic stability is still to be verified, but the presence of positively charged Cr-vacancy defects can contribute to stabilizing the ferromagnetic ordering.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Chemistry, Physical
Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Georg Kresse
Summary: This paper uses the direct random-phase approximation (dRPA) to calculate and compare the atomization energies of ten selected molecules in the HEAT set and G2-1 set, using both plane waves and Gaussian-type orbitals. Detailed procedures are described for obtaining highly accurate and well converged results using the projector augmented-wave method and the explicitly correlated dRPA-F12 method. The results show that both approaches agree within chemical accuracy for all considered molecules.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
A. Troester, C. Verdi, C. Dellago, I Rychetsky, G. Kresse, W. Schranz
Summary: In this study, the properties of hard antiphase boundaries in SrTiO3 were investigated using machine-learned force fields. The results showed that the observed domain wall pattern maintained Neel character and the in-plane polarization did not decay to zero, providing evidence for the presence of rotopolar couplings. This approach overcomes the limitations of ab initio simulations and allows for accurate predictions of domain-wall properties at finite temperatures.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Multidisciplinary
Peitao Liu, Jiantao Wang, Noah Avargues, Carla Verdi, Andreas Singraber, Ferenc Karsai, Xing-Qiu Chen, Georg Kresse
Summary: In this study, a machine-learned force field (MLFF) with near random phase approximation (RPA) accuracy is developed for the prediction of coverage-dependent CO adsorption on the Rh(111) surface. The MLFF is trained through an efficient on-the-fly active learning procedure and a Delta-machine learning approach. The results show that the RPA-derived MLFF can accurately predict the surface energy, adsorption site preference, and adsorption energies of CO on Rh(111) at different coverages, which are in good agreement with experiments. Additionally, the coverage-dependent ground-state adsorption patterns and adsorption saturation coverage are identified.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Carla Verdi, Luigi Ranalli, Cesare Franchini, Georg Kresse
Summary: We propose a method to accurately calculate temperature-dependent quantum and anharmonic effects by combining machine-learned potentials and the stochastic self-consistent harmonic approximation. The approach is applied to study the cubic to tetragonal transition in strontium titanate and reveals that anharmonic quantum fluctuations stabilize the paraelectric phase. Additionally, we find that a higher-level treatment of electronic correlation effects using the random phase approximation is necessary for a quantitative understanding of the quantum paraelectric behavior. This approach enables detailed investigations of emergent properties in strongly anharmonic materials beyond density-functional theory.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Physical
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma, Moritz Humer, Andreas Grueneis, Georg Kresse
Summary: We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore its accuracy and feasibility in solid-state applications. Compression of the two-body Hamiltonian using singular value decomposition reduces the computational cost. Consistent correlation energies obtained from both primitive-cell sampling and supercell calculations confirm the accuracy of our implementation. We demonstrate the competitiveness of our implementation in terms of accuracy and computational cost compared to a well-established quantum-chemistry approach.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Correction
Chemistry, Physical
Benjamin Ramberger, Georg Kresse
Summary: This correction article by Benjamin Ramberger et al. provides new insights into the 1D carbon chain and presents corrections based on RPA (Random Phase Approximation).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Correction
Chemistry, Physical
Benjamin Ramberger, Georg Kresse
Summary: This article is a correction to a previously published paper that discusses new insights into the 1D carbon chain through the use of the RPA method. The authors identified some errors in the original paper and provided corrections.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Martin Unzog, Alexey Tal, Georg Kresse
Summary: We present an implementation of the Bethe-Salpeter equation (BSE) for core-conduction band pairs within the framework of the projector augmented-wave method. The method is validated by comparing with experiment and other theoretical methods. The results show excellent agreement with experiment, and BSE can reproduce experimental features that are lacking in the supercell core-hole method.
Article
Materials Science, Multidisciplinary
Peitao Liu, Carla Verdi, Ferenc Karsai, Georg Kresse
Summary: In this study, a method for generating MLFFs with beyond DFT accuracy using efficient on-the-fly active learning and Delta machine learning is presented. By training on the random phase approximation, the expensive calculations can be performed on a small number of representative structures, reducing computational cost and enabling MLFFs capable of reproducing high-level quantum mechanical calculations beyond DFT. Successful application in studying the phase transitions of zirconia is demonstrated.
Article
Materials Science, Multidisciplinary
Kunihiro Yananose, Giovanni Cantele, Procolo Lucignano, Sang-Wook Cheong, Jaejun Yu, Alessandro Stroppa
Summary: The study found that twist chirality in twisted bilayer graphene induces changes in atomic displacement and spin textures, with different twist angles and chirality affecting the structure and properties.
Article
Materials Science, Multidisciplinary
Wentao Hu, Ke Yang, Alessandro Stroppa, Alessandra Continenza, Hua Wu
Summary: This study investigates the electronic structure and magnetic properties of a novel van der Waals metal-organic framework (MOF), CrCl2(pyrazine)(2), finding it to exhibit strong ferromagnetic half-metallic characteristics. Additionally, the material's monolayer shows strong doping tunability of the ferromagnetic half-metallicity.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)