Ultracold Neutron Storage Simulation Using the Kassiopeia Software Package

The Kassiopeia software package was originally developed to simulate electromagnetic fields and charged particle trajectories for neutrino mass measurement experiments. Recent additions to Kassiopeia also allow it to simulate neutral particle trajectories in magnetic fields based on their magnetic moments. Two different methods were implemented: an exact method that can work for arbitrary fields and an adiabatic method that is limited to slowly-varying fields but is much faster for large precession frequencies. Additional interactions to simulate reflection of ultracold neutrons from material walls and to allow spin-flip pulses were also added. These tools were used to simulate neutron precession in a room temperature neutron electric dipole moment experiment and predict the values of the longitudinal and transverse relaxation times as well as the trapping lifetime. All three parameters are found to closely match the experimentally determined values when simulated with both the exact and adiabatic methods, confirming that Kassiopeia is able to accurately simulate neutral particles. This opens the door for future uses of Kassiopeia to prototype the next generation of atomic traps and ultracold neutron experiments.

Origin of Perovskite Multiferroicity and Magnetoelectric-Multiferroic Effects—The Role of Electronic Spin in Spontaneous Polarization of Crystals

In this semi-review paper, we show that the multiferroic properties of perovskite ABO3 crystals with B(dn), n > 0, centers are fully controlled by the influence of the electronic spin on the local dipolar instability that triggers the spontaneous polarization of the crystal. Contrary to the widespread statements, the multiferroicity of these crystals does not emerge due to the addition of unpaired electrons (carrying magnetic moments) to the spontaneously polarizing crystal; the spin states themselves are an important part of the local electronic structure that determines the very possibility of the spontaneous polarization. This conclusion emerges from vibronic theory, in which the ferroelectricity is due to the cooperative interaction of the local dipolar distortions induced by the pseudo-Jahn-Teller effect (PJTE). The latter requires sufficiently strong vibronic coupling between ground and excited electronic states with opposite parity but the same spin multiplicity. The detailed electronic structure of the octahedral [B(dn)O6] center in the molecular orbital presentation shows how this requirement plays into the dependence of the possible perovskite magnetic, ferroelectric, and multiferroic properties on the number of d electrons, provided the criterion of the PJTE is obeyed. Revealed in detail, the role of the electronic spin in all these properties and their combination opens novel possibilities for their manipulation by means of external perturbations and exploration. In particular, it is shown that by employing the well-known spin-crossover phenomenon, a series of novel effects become possible, including magnetic-ferroelectric (multiferroic) crossover with electric-multiferroic, magnetic-ferroelectric, and magneto-electric effects, some of which have already been observed experimentally.

Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

Theoretical investigation of Fe–Rh binary nanoalloys: Chemical ordering and magnetic behavior

Gupta and Density Functional Theory (DFT) calculations were performed to investigate of structural and magnetic behaviors of 19 atom FenRh[Formula: see text] ([Formula: see text]–19) nanoalloys. A double icosahedron structure was considered for FenRh[Formula: see text] ([Formula: see text]–19) nanoalloys. Significantly, the effects of Fe atom addition on the chemical ordering, stability and total magnetic moments of the nanoalloys were investigated. Local optimization results at the Gupta level show that the Fe atoms are located in the center of the double icosahedron structure and finally in the equatorial region on the surface. The mixing energy analysis obtained that Fe[Formula: see text]Rh7 and Fe4Rh[Formula: see text] nanoalloys are the most stable compositions at Gupta and DFT levels, respectively. It was found that FenRh[Formula: see text] ([Formula: see text]–19) nanoalloys are energetically suitable for mixing at both Gupta and DFT levels. Also, the bond order parameter result is compatible with the mixing energy analysis result. The total magnetic moments of the FenRh[Formula: see text] ([Formula: see text]–19) nanoalloys increase with the addition of the Fe atom, which is a ferromagnetic metal.

Toroidal magnetic moments in Tb4 squares

A series of Tb4 complexes isolated from reduced or dimerized Schiff base ligand share a similar µ4-O bridged Tb4 square core with the magnetic moments of the TbIII ions in...

Спектроскопическое исследование структурных и магнитных свойств TbCr-=SUB=-3-=/SUB=-(BO-=SUB=-3-=/SUB=-)-=SUB=-4-=/SUB=-

The paper presents a flux crystal growth technique, studies of the structural peculiarities and the optical absorption spectra of double orthoborate TbCr3(BO3)4 with a huntite structure. The intensities of the phonon modes were used to determine the ratios of the rhombohedral and monoclinic polytypes for this compound, depending on the growth conditions. The broadband absorption spectra of the Tb3+ ions in TbCr3(BO3)4 single crystals were studied in the temperature range from room temperature to 3.0 K. From them, the energies of the crystal-field levels of the Tb3+ ion were determined. The temperature dependence of the absorption spectra of the Er3+ probe ion in TbCr3(BO3)4:Er(1%) shows that there are two phase transitions and agrees with their previously proposed interpretation: at 8.8 K, the chromium subsystem antiferromagnetically orders, and at 5 K, a reorientation of chromium magnetic moments occurs.

Two Entangled Electrons How to Link to Each Other?—What’s the Magnetic Force State on Both Sides?

There discovered the maximum possible magnetic induction in nature, equal to the magnetic induction at the poles of an electron’s spin, When the spin magnetic moments of two electrons are close to each other, they act on each other with the maximum possible magnetic induction, and finally entered the maximally entangled state after the energy drops. By this time, the spin magnetic moments on both sides situated in anti-parallel, between them there existed four invisible magnetic circuit, and each magnetic circuit just contain a fluxon. No matter how far the distance between the spins, owing to the inalienability of fluxon, no magnetic flux leakage (coupling degree 100%), so these four magnetic circuit will always existed, maintaining the maximally entangled state system immutably. This is the material basis for the entangled state to be existed, nothing to do with “spooky action at a distance”. In this paper, a visual schematic diagram has drawn to describe these, and the magnetic force state, force relationship and “light barrier” problem are analyzed.

Structural, Electronic and Magnetic Properties of CaSe Doped with 3d (V, Cr and Mn)

We report first-principles investigation on structural, electronic and magnetic properties of 3d transition metal element-doped rock-salt calcium selenide Ca[Formula: see text]TMxSe (TM = V, Cr and Mn) at concentrations [Formula: see text] = 0.0625, 0.125 and 0.25. We performed the calculations in the framework of the density functional theory (DFT) using the full-potential linearized augmented plane waves plus local orbitals (FP-LAPW+lo) method within the Wu–Cohen generalized gradient approximation (WC-GGA) for the structural optimization and the Tran–Blaha modified Becke–Johnson (TBmBJ) potential for the electronic and the magnetic properties. The computed spin-polarized band structures and densities of states show that Ca[Formula: see text]CrxSe compounds at all studied concentrations are half-metallic ferromagnets with a complete spin polarization of 100% at Fermi-level while the Ca[Formula: see text]VxSe and Ca[Formula: see text]MnxSe are ferromagnetic semiconductors. The total magnetic moments for Ca[Formula: see text]VxSe, Ca[Formula: see text]CrxSe, and Ca[Formula: see text]MnxSe show the integer values of 3[Formula: see text][Formula: see text], 4[Formula: see text][Formula: see text], and 5[Formula: see text][Formula: see text], respectively, with a major contribution of transition metal elements (TM) in the total magnetization. Also, we reported the calculated exchange constants [Formula: see text] and [Formula: see text] and the band edge spin splitting of the valence ([Formula: see text]) and conduction ([Formula: see text]) bands. The ferromagnetism of these compounds is due to the super-exchange and the double-exchange mechanisms in addition to the strong p–d exchange interaction. Therefore, the predicted results indicate that the diluted Ca[Formula: see text]TMxSe (TM = V, Cr, Mn) compounds are suitable candidates for a possible application in the field of spintronic technology.

Lattice Parameters, Electronic, and Magnetic Properties of Cubic Perovskite Oxides ARuO3 (A=Sr, Rb): A First‑Principles Study

Trioxides of rubidium, strontium, and ruthenium belong to the family of alkali and alkaline earth ruthenates. SrRuO3 crystallizes in various symmetry classes—orthorhombic, tetragonal, or cubic—whereas RbRuO3 is perovskite (cubic) structured and crystallizes only in the cubic space group Pm3¯¯¯m(No. 221). In this study, we investigated the structural stability as well as the electronic and magnetic properties of two cubic perovskites SrRuO3 and RbRuO3. We established the corresponding lattice parameters, magnetic moments, density of states (DOS), and band structures using ab‑initio density‑functional theory (DFT). Both compounds exhibited a metallic ferromagnetic ground state with lattice parameter values between 3.83 and 3.96 Å; RbRuO3 had magnetic moments between 0.29 and 0.34 µBwhereas SrRuO3 had magnetic moments between 1.33 and 1.66 µB. This study paves way for further RbRuO3 research.