Co-thickness and oxidation states effect on magnetic anisotropy in Co/MgO heterostructure

Interfacial magnetism and magnetic anisotropy constant ($K_i$) in Co/MgO heterostructure have been studied using ab-initio density functional calculations. It is found that interfacial Co spin magnetic moment shows a strong interdependence on Co-O bond lengths and a reasonable spin-polarization of ～80% is established as a function of Co layers. Our results revealed a saturated positive (out-of-plane) $K_i$ of +2.80 mJ/m² at ≥12 Co layers (～1.6 nm Co thickness), which is associated with orbital magnetic moment difference in [100] and [001] direction along with a strong hybridization between $d_{xy}$ and $d_{x^2?y^2}$ orbitals through orbital angular momentum operator $\stackrel{?}{L_z}$. Furthermore, it is shown that the $K_i$ magnitude almost remains constant and weakens in the case of under- and over-oxidations in the interfacial MgO and Co layers, respectively. Interestingly, $K_i$ improved for oxygen migrated interface due to enhanced $d_{xy}$ and $d_{x^2?y^2}$ orbitals coupling. The disordered interfaces stability is checked by analyzing the formation energy. Hence, the present findings disclose that the higher Co thickness in ordered Co/MgO structure supports to out-of-plane [001] (positive) $K_i$, which could be useful for its technological implementation in high-density magnetic data storage devices with high thermal stability.     

Thermospin effects in a T-shaped spin valves with spin-flip scattering

With the help of the nonequilibrium Green's function technique, we theoretically analyze the thermospin property through a typical T-shaped spin valve with spin-flip scattering in the linear regime. The influences of spin-flip coefficient of interdot λ, spin-flip coefficient of intradot η and interdot hopping coefficient $t+{\delta }_{\sigma }\mathrm{\Delta }t$ on thermospin property are discussed. As interdot hopping coefficient t is equal to energy level ε, the spectrum of $G_s$ shows Fano-like effect with ε variation. Antiresonance position of $G_s$ is almost unchanged and its width becomes narrower with ε increasing. Spin thermopower $S_s$ is close to the maximum of the peak and charge thermopower $S_c$ is equal to zero for $t=\epsilon$. As a result, the pure spin thermopower $S_s$ can be obtained, which means that a pure spin current may be produced by a temperature gradient in our system. It is found that spin figure of merit $Z{T}_s$ can reach a considerable value by adjusting key parameters of the system, such as Δt, β, α, ?. The typical T-shaped spin valve can be treated as a stable thermospin battery which allows to convert the heat energy to spin voltage, thus produces the pure spin current in the device.     

Ab initio study of the effect of thickness and epitaxial strain on the magnetic structure of NiMn freestanding films

The magnetic properties of tetragonal structure of stoichiometric NiMn alloy is investigated using density functional theory within the local spin density approximation. The system studied here, is a free standing film. The effect of thickness and epitaxial strain on the magnetic and structural properties is examined. It is found that while the magnetic moments of Mn surface atoms vary depending on the number of layers being odd (3.60 ${\mathrm{\mu }}_{\mathrm{B}}$) or even (3.55 ${\mathrm{\mu }}_{\mathrm{B}}$) the magnitude of the magnetic moment for surface Ni atoms is constant (0.11 ${\mathrm{\mu }}_{\mathrm{B}}$). By applying epitaxial strain on the slabs, it was observed, for the first time, that the magnetic phase of NiMn films changes from “A-type-like” ferrimagnetic for compressive strains to “G-type-like” ferrimagnetic for tensile strains.     

An alternative form of Hooge's relation for 1/f noise in semiconductor materials

Single quantum dots and other materials exhibit irregular switching between on and off states; these on–off states follow power-law statistics giving rise to 1/f noise. We transfer this phenomenon (also referred to as on–off intermittency) to the generation and recombination (= g–r) process in semiconductor materials. In addition to g–r noise we obtain 1/f noise that can be provided in the form of Hooge's relation. The predicted Hooge coefficient is ${\alpha }_H={\alpha }_X{\alpha }_{im}$ whereby ${\alpha }_X$ depends on the parameters of the g–r noise and ${\alpha }_{im}$ on the parameters of the intermittency. Due to the power-law distribution of the on-times, the coefficient ${\alpha }_{im}$ shows a smooth dependence on time t. We also suggest an alternative form of Hooge's 1/f noise formula relating the 1/f noise to the number of centers (such as donor or trap atoms) rather than to the number of charge carriers as defined by Hooge.     

Moment of inertia of superconductors

We find that the bulk moment of inertia per unit volume of a metal becoming superconducting increases by the amount $m_e/(\pi r_c)$, with $m_e$ the bare electron mass and $r_c=e^2/m_e{c}^2$ the classical electron radius. This is because superfluid electrons acquire an intrinsic moment of inertia $m_e{(2{\lambda }_L)}^2$, with ${\lambda }_L$ the London penetration depth. As a consequence, we predict that when a rotating long cylinder becomes superconducting its angular velocity does not change, contrary to the prediction of conventional BCS-London theory that it will rotate faster. We explain the dynamics of magnetic field generation when a rotating normal metal becomes superconducting.     

Spin-orbital coupling and magnetic properties of Ir-based double perovskites with different 5dn (n = 3, 4, 5) states

We have investigated the spin and orbital moments of Ir-based double perovskites with $5d^n$ (n = 3, 4, 5) states by local spin-density approximation with spin-orbital coupling and Hubbard correlation (LSDA+SOC+U). Our calculations reveal that the ratio of orbital to spin momentum $L_z/S_z$ approaches to certain values for the double perovskites with different 5dⁿ (n = 3, 4, 5) shell fillings. Based on d orbits, a spin-orbital coupling model with exchange splitting is proposed and it can well describe the ratio of angular momentums for the compounds. Our model calculations reveal that $L_z/S_z$ is determined by the exchange splitting, spin-orbital coupling as well as the state of shell filling. Our model is well corroborated by the experiments and density-functional calculations.     

Monte Carlo study of the critical and the compensation behaviors of the double perovskite Sr2CrIrO6

The phase diagrams and magnetic properties of double perovskite $S{r}_{2}CrIr{O}_6$ have been studied by using Monte Carlo simulation based on the heat bath algorithm. The ground-state diagrams of the compound $S{r}_{2}CrIr{O}_6$ have been calculated for different combinations of system parameters. The diagrams obtained are very rich and they give an idea of all the most stable configurations. The effects of the exchange interactions and the crystal field on the phase diagrams and magnetic properties of the system have been examined. A number of interesting phenomena have been observed such as the compensation temperature, the first and second order phase transitions, the critical triple point and the terminal critical point.     

Formation of intermediate coupling optical polarons and bipolarons in two-dimensional systems

The formation of the optical polaron and bipolaron in two-dimensional (2D) systems is studied in the intermediate electron–phonon coupling regime. The total energies of the 2D polaron and bipolaron are calculated by using the Buimistrov–Pekar method of canonical transformations. The obtained results are compared with other existing results obtained by using the Feynman path integral method and the modified Lee–Low–Pines unitary transformation method. It is shown that the electron–phonon correlation significantly reduces the total energy of the 2D polaron in comparison with the energy of the strong coupling (adiabatic) polaron. It is found that the polaron formation in 2D systems is possible when the electron–phonon coupling constant α is greater than the critical value ${\alpha }_c?2.94$, which is much lower than a critical value of the electron–phonon coupling constant α in three-dimensional (3D) systems. The critical values of the Fröhlich coupling constant α and the ratio $\eta ={\epsilon }_{\infty }/{\epsilon }_0$ (where ${\epsilon }_{\infty }$ and ${\epsilon }_0$ are the high frequency and static dielectric constants, respectively), which determine the bipolaron stability region in 2D systems, are calculated numerically. It is interesting for application to the layered cuprate superconductors that the (bi)polarons are formed more easily in quasi-2D regions than in the bulk. It is argued that the high-$T_c$ cuprate superconductivity can exist above the bulk superconducting transition temperature $T_c$ as the persisting superfluidity of polaronic (bosonic) Cooper pairs and large bipolarons at quasi-2D grain boundaries or in the CuO₂ layers above $T_c$.     

Exploring new insights in BAlN from evolutionary algorithms ab initio computations

BN-AlN alloys are potential candidates to achieve wide band gap material for ultraviolet device applications. By combing density functional theory and evolutionary structure predictions, we systematically explore the thermodynamic, mechanical, dynamical and optical properties of ${\mathrm{B}}_x{\mathrm{Al}}_{1?x}\mathrm{N}$ alloys. Through structure search, three compounds (cubic ($\mathrm{B}{\mathrm{Al}}_3{\mathrm{N}}_4$, and ${\mathrm{B}}_3\mathrm{Al}{\mathrm{N}}_4$, space group P-43m), and tetragonal ($\mathrm{B}\mathrm{Al}{\mathrm{N}}_2$, space group P-42m)) have been predicted. The calculated relative large formation enthalpies suggest that large miscibility gap exists in BAlN alloys. In addition, computed elastic constants and phonon show that these structures are mechanically and dynamically stable. From the state of the art LDA-1/2 we show that the direct band gap of BN-AlN evinces strong deviation from a linear dependence on B composition. We found -in particular- giant direct band gap bowing parameter of $b～11.6$ eV for the entire range of composition, where b parameter is found to be sensitive to composition x. From a detailed analysis of the physical origin of the optical gap bowing b, we found that structural and chemical contributions play the most significant effects behind the huge optical band gap bowing parameter of BAlN alloys.