Related papers: Benchmarking magnetizabilities with recent density…
In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set. For this purpose, the…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
We report on the development of a capacitance measuring system which allows measurements of capacitance in pulsed magnetic fields up to 61~T. By using this system, magnetic-field responses of various physical quantities such…
Micromagnetics depends on high-fidelity numerical methods for magnetization dynamics. This work proposes a third-order temporal accuracy scheme for the Landau-Lifshitz-Gilbert equation, addressing accuracy-efficiency trade-offs in existing…
We present our calculation results for organic magnetic electrides. In order to identify the `cavity' electrons, we use maximally-localized Wannier functions and `empty atom' technique. The estimation of magnetic coupling is then performed…
The integration of machine learning (ML) with density functional theory has emerged as a promising strategy to enhance the accuracy of density functional methods. While practical implementations of density functional approximations (DFAs)…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2D) materials, we demonstrate that CAM-B3LYP provides minimal…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…
The relationship between the modern and classical Landau's approach to carrier orbital magnetization is studied theoretically within the envelope function approximation, taking ferromagnetic (Ga,Mn)As as an example. It is shown that while…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…
A yoke-based permanent magnet, which has been employed in many watt balances at national metrology institutes, is supposed to generate strong and uniform magnetic field in an air gap in the radial direction. However, in reality the fringe…
We study a turbulent helical dynamo in a periodic domain by solving the ideal magnetohydrodynamic (MHD) equations with the FLASH code using the divergence-cleaning eight-wave method and compare our results with direct numerical simulations…
In this work, the order parameter or average magnetization expressions are obtained for the square and the honeycomb lattices based on recently obtained magnetization relation, $<\sigma_{0,i}>= <\!\!\tanh[…
High-fidelity numerical simulation serves as a cornerstone for exploring magnetization dynamics in micromagnetics. This work introduces a novel third-order temporally accurate and stable numerical scheme for the Landau-Lifshitz-Gilbert…
An instrument has been constructed to measure a large range of magnetostriction and thermal expansion between room temperature and 4 K in a superconductive split-coil magnet, that allows investigation in magnetic fields up to 12 T. The very…
We present the 850 $\mu$m polarization observations toward the IC5146 filamentary cloud taken using the Submillimetre Common-User Bolometer Array 2 (SCUBA-2) and its associated polarimeter (POL-2), mounted on the James Clerk Maxwell…
Magnetic properties of Dy_N clusters in a molecular beam generated with a liquid helium cooled nozzle are investigated by Stern-Gerlach experiments. The cluster magnetizations \mu_z are measured as a function of magnetic field (B = 0 -…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…