The effect of Cr impurity and Zn vacancy on electronic and magnetic properties of ZnSe crystal

The spin-polarized electronic energy spectra of the ZnCrSe crystal were obtained based on calculations for a supercell containing 64 atoms. First, calculation is performed with an impurity of Cr atom, replacing the Zn atom. In the second variant, the Cr impurity and the vacancy at the Zn atom site are considered simultaneously. The results obtained in the first variant are as follows. It was found that the presence of the Cr atom leads to significant changes in the electronic energy bands, showing a large difference for different spin moments. The density curves of electronic states with opposite spins show an asymmetry, the consequence of which is the existence of a nonzero magnetic moment of the supercell. It was found that in the ZnCrSe crystal electronic 3d states with spin up are present at the Fermi level, i.e. the material is a metal. For spin-down states, the material is a semiconductor in which the Fermi level is inside the band gap. The value of the direct interband gap for electronic states with spin up is equal to 1.56 eV, and the magnetic moment of the supercell is 4.00 . The results obtained by the second variant of the calculation show a significant effect of the vacancy on the zinc site on the electronic structure of the ZnCrSe crystal. The Fermi level now intersects the dispersion curves of the upper part of the valence band for both spin orientations. The magnetic moment of the supercell is 2.74 .

Magnetization control by angular momentum transfer from surface acoustic wave to ferromagnetic spin moments

Interconversion between electron spin and other forms of angular momentum is useful for spin-based information processing. Well-studied examples of this are the conversion of photon angular momentum and rotation into ferromagnetic moment. Recently, several theoretical studies have suggested that the circular vibration of atoms work as phonon angular momentum; however, conversion between phonon angular momentum and spin-moment has yet to be demonstrated. Here, we demonstrate that the phonon angular momentum of surface acoustic wave can control the magnetization of a ferromagnetic Ni film by means of the phononic-to-electronic conversion of angular momentum in a Ni/LiNbO3 hybrid device. The result clearly shows that the phonon angular momentum is useful for increasing the functionality of spintronic devices.

Observation of novel charge ordering and spin reorientation in perovskite oxide PbFeO3

PbMO3 (M = 3d transition metals) family shows systematic variations in charge distribution and intriguing physical properties due to its delicate energy balance between Pb 6s and transition metal 3d orbitals. However, the detailed structure and physical properties of PbFeO3 remain unclear. Herein, we reveal that PbFeO3 crystallizes into an unusual 2ap × 6ap × 2ap orthorhombic perovskite super unit cell with space group Cmcm. The distinctive crystal construction and valence distribution of Pb2+0.5Pb4+0.5FeO3 lead to a long range charge ordering of the -A-B-B- type of the layers with two different oxidation states of Pb (Pb2+ and Pb4+) in them. A weak ferromagnetic transition with canted antiferromagnetic spins along the a-axis is found to occur at 600 K. In addition, decreasing the temperature causes a spin reorientation transition towards a collinear antiferromagnetic structure with spin moments along the b-axis near 418 K. Our theoretical investigations reveal that the peculiar charge ordering of Pb generates two Fe3+ magnetic sublattices with competing anisotropic energies, giving rise to the spin reorientation at such a high critical temperature.

First-principles Calculations of Effects of Pressure on Paramagnetic, Ferromagnetic and Antiferromagnetic spin-web Cu3TeO6

The structure, electronic and magnetic properties have been investigated by the first-principles calculations for paramagnetic, ferromagnetic and antiferromagnetic Cu3TeO6 under pressure from 0 to 100 GPa. The calculated lattice parameters at 0 GPa are in excellent agreement with the available calculated and experimental values. With increasing pressure, the lattice parameters and volume decrease, but Cu3TeO6 keep a stable cubic structure. The electronic calculations show that paramagnetic and ferromagnetic Cu3TeO6 are metallic, and antiferromagnetic Cu3TeO6 has the non-metallic nature with a direct band gap which decreases with the increasing pressure. Under the pressure, their non-locality of density of states enhances and the electrons becomes more active. Moreover, for antiferromagnetic Cu3TeO6, the spin moments of Cu atoms are affected obviously by pressures, and Te atoms show nonmagnetic performance. The total magnetic moment which is mainly contributed by Cu, reaches the maximum at 20 GPa, and decreases with the increasing pressure. The knowledge of these properties will provide reference and guidance for the subsequent study of Cu3TeO6.

Thermodynamic properties of glassy phonon states induced by strong electron correlations in 𝜃-type organic charge transfer salts

The appearance of electron correlations–induced glassy state of low-energy phonons in the non-dimeric organic charge transfer salt in [Formula: see text]-(BEDT-TTF)2CsZn(SCN)4 is considered as a strong evidence of charge lattice coupling in molecular charge transfer salts. We discuss the temperature and the magnetic field dependences of the heat capacity of this salt in terms of the soft potential model to describe the thermodynamic properties of enhanced phonons that occur in molecular glasses. The evaluated [Formula: see text] term of [Formula: see text]-(BEDT-TTF)2CsZn(SCN)4 is about 30 mJ K[Formula: see text] mol[Formula: see text], which is much larger than other charge transfer salts described by the low-temperature approximation of the Debye model. The magnetic fields dependence of the boson peak is almost negligible, but the low-energy term, for example, in the temperature-linear term of heat capacity shows a slight change, probably due to the small amount of localized spin moments. The comparison with other systems is also performed.

Nuclear magnetic resonance on $LaFeAsO_{0.4}H_{0.6}$ at 3.7 GPa

A prototypical electron-doped iron-based superconductor $LaFeAsO_{1-x}H_x$ undergoes an antiferromagnetic (AF) phase for $x \geq 0.49$. We performed NMR measurements on $LaFeAsO_{0.4}H_{0.6}$ at 3.7 GPa to investigate the magnetic properties in the vicinity of a pressure-induced QCP. The linewidth of $~^1H$-NMR spectra broadens at low temperatures below 30 K, suggesting that the ordered spin moments remain at 3.7 GPa. The coexistence of gapped and gapless spin excitations was confirmed in the ordered state from the relaxation time $T_1$ of $~^{75}As$. The pressure-induced QCP is estimated to be 4.1 GPa from the pressure dependence of the gapped excitation.