On the CPA treatment of Magnetic Disordered Hubbard model (II)

In this contribution we continue the treatment of the model based on the Hubbard hamiltonian in which the stochastic fields acting at the sites of the atoms can assume arbitrary directions and values due to accepted distribution. The averaging procedure introduced by Brandt and Gross to study the behaviour of the magnetically disordered system is used for a model with stochastically localized magnetic fields, resulting from magnetic moments, at the atomic sites, as previously in I. The coherent potential approximation-like method is employed. The selfconsistency problem is regarded as well as the thermodynamic consequences like density of states, localization function, magnetization, high temperature susceptibility and dc conductivity as functions of temperature are discussed.Supported in part by Polish Academy of Science, Problem MR I. 9. Partly done at Institute of Physics and Chemistry of Metals, Silesian University, Katowice, Poland     

Magnetic disorder in itinerant systems

We present an averaging procedure to study the behaviour of a magnetically disordered electron system. A model with stochastic localized magnetic fields at the atomic sites is introduced and a CPA-like method, which has regard to the vector character of the stochastic fields, is employed. The resulting new effects for the density of states are demonstrated for two examples.     

Polarization selective magneto-optical study on the coupled quantum dots using resonant excitation

We have studied a double-layer self-assembled quantum dot (QD) structures consisting of non-magnetic CdSe and magnetic CdMnSe. Transmission electron microscopy image shows that QDs are formed within the CdSe and CdMnSe layers, and they are vertically correlated in the system. The strong interband ground state transition was observed in magneto-photoluminescence (PL) experiments. In contrast to a typical behavior for many low-dimensional systems involving diluted magnetic semiconductors (DMSs), where PL signal dramatically increases when an external magnetic field is applied, we have observed a significant decrease of the PL intensity as a function of magnetic field in the double-layer structures where the alternating QD layers contain the DMS and non-DMS QDs. We attribute such effect to carrier transfer from non-magnetic CdSe dots to magnetic CdMnSe dots due to the large Zeeman shift of the band edges of DMS QDs in magnetic field. Since the band alignment of QD structure strongly depends on the spin states of system, we performed polarization-selective PL measurement to identify spin-dependent carrier tunneling in this coupled system.     

On the CPA treatment of magnetic disordered Hubbard model (I)

We treat a model based on the Hubbard hamitonian where the stochastic fields acting at the sites of the atoms can assume arbitrary directions and values. The averaging procedure introduced by Brandt et al. to study the behaviour of the magnetically disordered system is used for a model with stochastically localized magnetic fields at the atomic sites. The coherent potential approximation (CPA)-like method is employed and the resulting new effects for the density of states, localization function anddc conductivity are demonstrated in two cases.     

Magnetic ground state and electronic structure of CeRu(2)Al(10)

We present a combined theoretical and experimental study of the electronic structure for CeRu(2)Al(10) based on ab initio band structure calculations and x-ray photoemission spectroscopy (XPS) data. Our calculations were performed for the base unit cell and for the hypothetical unit cell which enables antiferromagnetic ordering. The stability of the magnetic phase was investigated within fixed spin moment calculations. When additional 4f correlations are not included in the LSDA C U approach, CeRu(2)Al(10) exhibits an unstable magnetic configuration with the difference in total energy per unit cell between the weakly magnetic state and the non-magnetic one of the order ~0.3 meV. We found that Coulomb correlations among 4f electrons, when they are included in the LSDA C U approach, stabilize the magnetic structure. In the weakly correlated system (small U) an antiferromagnetic (AFM) ground state with the lowest total energy is preferred. The situation is, however, the opposite when the 4f correlations are strong. In this case the ferromagnetic (FM) ground state is preferred. By comparing our calculations with the experimental data we conclude that the 4f correlations in CeRu(2)Al(10) are weak. We also carried out a structural relaxation of atomic positions within the Cmcm unit cell and we found that the Al atoms exhibit noticeable displacement from their positions known from x-ray diffraction (XRD) analysis.     

Magnetic moments contribution to the specific heat and susceptibility of heavy fermion system

In non-magnetic heavy fermion systems, valence fluctuations prevent formation of long-range magnetic correlations. The RKKY exchange fields fluctuate due to f-electron transfers to the conduction band. To simulate these processes, we use the Ising-type model with fluctuating fields. The linear temperature dependence of the specific heat and temperature independence of susceptibility suggest that the f-electron contribution to these quantities can be considered as complementary to the one originating from Kondo resonance.     

Magnon spectrum of a symmetric-spin nanocontact on a ferromagnetic ultrathin film

A theoretical model is presented for the study of the magnetic properties and the coherent magnon transport via monatomic chains in ultrathin magnetic films. In particular, we studied a finite number of monatomic chains joining two slabs of ferromagnetic material. Each slab consists of five atomic layers of a cubic lattice with magnetically ordered spins coupled by the Heisenberg exchange. The system is supported on a non-magnetic substrate and otherwise considered free from magnetic interactions. The spin dynamics of the ultrathin film is studied by the matching method. The individual and the total magnon transmissions of the ultrathin ferromagnetic film, scattering coherently at the nanojunction zone, and the localized spin states in the boundary domain are calculated and analyzed. The interatomic magnetic exchange is varied on the boundary domain specifically for three cases of magnetic exchange to investigate the consequences of magnetic softening and hardening for the calculated properties. Numerical results show characteristic interference effects between the incident spinwaves and the localized spin states of the nanocontact. The calculated properties are presented for arbitrary incidence of the magnons on the boundary, for all accessible frequencies in the propagating bands, and for the interatomic magnetic exchange of the magnetic film. The localized magnon branches created by the nanocontact domain are observed in the Brillouin zone.     

Local moments and magnetic ordering in transition metals

Stoner theory predicts a complete collapse of the local magnetic moment at the Curie temperature. In this paper, the effect of local moment formation in the non-magnetic state is discussed. The energy between the magnetic and non-magnetic state is found to be considerably reduced. This observation is consistent with the low observed magnetic ordering temperatures of the 3d metals when compared to the values derived from band theory.     

Effect of atomic impurities on the helical surface states of the topological insulator Bi2Te3

The effect of atomic impurities including N, O, Na, Ti and Co on the surface states of the topological insulator (TI) Bi(2)Te(3) is studied using pseudopotential first principles methods. The robustness of the TI surface states is particularly investigated against magnetic and non-magnetic atomic adsorption by calculating the electronic band structure, charge transfer, and magnetic moments. Interestingly, it is found that a non-magnetic nitrogen atom has produced a residual magnetic moment and opens a gap in the surface states whereas Na and O atoms preserve the Dirac-like dispersion. The charge transfer from the adatoms produces an electric dipole field that causes Rashba splitting in the surface bands. For atomic impurities with 3d orbitals (Ti and Co), the TI surface states are destroyed and two spin-resolved resonance peaks are developed near the Fermi level in the DOS.     

The Biermann battery effect at the interfaces in stratified plasmas

The Biermann battery arises because an inhomogeneous electron pressure acts as a source term for the magnetic field. In order to better understand its effects, we consider a simplified model formed by the boundary between two fluids with different mean molecular weight and look for magnetic fields generated by the battery and localized in a band around the interface. We show that a parallel field is generated, which tends to push the original flow away from the boundary creating a rarefaction band. The specific forms of magnetic field and velocity are detailed.     

3d过渡金属掺杂对Cd12O12纳米线电子和磁性能的影响

采用基于密度泛函理论的第一性原理计算方法,系统研究了3d过渡金属元素(Sc、Ti、Cr、Mn、Co、Cu和Zn)掺杂Cd12O12纳米线的几何结构,电子结构和磁性。结果表明：所有掺杂体系均是热力学稳定的;掺杂Ti或Zn时体系保留了原有的非磁半导体特性,掺杂Mn、Co或Cu时能够实现磁性半导体态,而在掺杂Sc（Cr）时体系转变为非磁性金属态（磁性金属态）。研究结果表明,掺杂3d过渡金属元素的Cd12O12纳米线在电子、光电和自旋电子学领域具有潜在的应用价值。     

Density functional theory investigation on lattice dynamics,elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al,Ga)

The lattice dynamics, elastic properties and the origin of vanished magnetism in equiatomic quaternary Heusler compounds CoMnVZ (Z=Al, Ga) are investigated by first principle calculations in this work. Due to the similar constituent atoms in CoMnVAl and CoMnVGa compounds, they are both stable in LiMgPdSn-type structure with comparable lattice size, phonon dispersions and electronic structures. Comparatively, we find that CoMnVAl is more structurally stable than CoMnVGa. Meanwhile, the increased covalent bonding component in CoMnVAl enhances its mechanical strength and Vickers hardness, which leads to better comprehensive mechanical properties than those of CoMnVGa. Practically and importantly, structural and chemical compatibilities at the interface make non-magnetic semiconductor CoMnVAl and magnetic topological semimetals Co₂MnAl/Ga more suitable to be grown in heterostructures. Owing to atomic preferential occupation in CoMnVAl/Ga, the localized atoms Mn occupy C (0.5, 0.5, 0.5) Wyckoff site rather than B (0.25, 0.25, 0.25) and D (0.75, 0.75, 0.75) Wyckoff sites in LiMgPdSn-type structure, which results in symmetric band filling and consequently drives them to be non-magnetic. Correspondingly, by tuning localized atoms Mn to occupy B (0.25, 0.25, 0.25) or/and D (0.75, 0.75, 0.75) Wyckoff sites in off-stoichiometric Co-Mn-V-Al/Ga compounds and keeping the total valence electrons as 24, newly compensated ferrimagnetic compounds are theoretically achieved. We hope that our work will provide more choices for spintronic applications.     

Magnetic re-entrance in intermediate valence compounds

We explore the possibility of magnetic re-entrance in intermediate valence compounds. Using a simplified Anderson-Lattice model we obtain the pressure-temperature magnetic phase diagram. This diagram shows that for some value of the microscopic parameters the temperature induced two transitions (non-magnetic to magnetically ordered to paramagnetic).We calculate the magnetization and the average occupation number of the localized state. Estimations of the observability of the effect in systems like CeAl₂ are made.     

Dependence of the magnetization on the interface morphology in ultra-thin magnetic/non-magnetic films: Monte Carlo approach

Using Monte Carlo simulations, we have studied the dependence of magnetic properties on interface morphology in magnetic/non-magnetic (M/NM) multilayers. Our aim is to relate macroscopic magnetic properties of the multilayers to their concentration profile at the interface. Our model consists of an alternate staking of magnetic and non-magnetic layers with disordered interfaces. We have considered different concentration and the existence of local magnetic domains at the interface. The results indicate the crucial dependence of magnetization amplitude with interface multilayers atomic composition and the spatial arrangement of magnetic atoms. In particular, we show that isolated islands at the interface leads to the apparition of super-paramagnetic behavior.     

First principles study of pressure-induced magnetic transition in CrN

First principles calculation was performed using tight-binding LMTO method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of chromium nitride. The equilibrium geometries, the magnetic moment, the electronic band structure, the total and partial DOS are obtained under various pressures and are analyzed in comparison with the available experimental data. The most stable structure of CrN is NaCl structure in the FM state. A pressure-induced second order magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) at very high pressure of 0.5549 Mbar is predicted. Our results indicate that CrN can be used as a hydrogen storage material.     

General alloy analogs of itinerant magnetic systems

Magnetically disordered, strong correlated itinerant electron systems are studied within the Hubbard model. Following an alloy analogy, the approximated system hamiltonian contains local vectoral magnetic fields at the atomic sites, which can be oriented into all space directions. The statistical system of the localized magnetic moments (due to the fields) is treated by the aid of a generalized CPA-technique. Supposing a macroscopic magnetic structure of sublattice antiferromagnetism, the formation of incomplete antiferromagnetic ordering of the localized moments is examined. The results show, that the electron density plays an essential roll for the question, whether or not it is possible to go beyond the pure (itinerant) antiferromagnetic state. Including the results of earlier papers for homogeneous macroscopic magnetic structure, on the whole scale of electron densities it is summed up (at zero temperature), where the different states (without-, with incomplete- or with complete magnetic order) are able to exist. It is shown, for fixed density respectively, which different phases are passed through on changing the coupling constant.Work supported by the Deutsche Forschungsgemeinschaft     

Magnetic/non-magnetic nanoparticles films with peculiar properties produced by ultrashort pulsed laser deposition

Films of magnetic nanoparticles uniformly mixed with non-magnetic nanoparticles have been produced by ultrashort pulsed laser deposition. These films present innovative characteristics with respect to their counterparts produced by standard techniques, as for example nanosecond laser ablation or sputtering, due to the peculiar shape and preferential distribution of their constituent nanoparticles. In the present investigation, the difficult coalescence among the deposited nanoparticles, specific characteristic of the ultrashort pulsed laser deposition, is particularly stressed for what concerns its effect on the collective magnetic behaviour. In particular, we observed that, even for a significant fraction of magnetic particles, the films exhibit an unusual high remanent magnetization, together with relatively low values of saturation and coercive fields, showing a strong squareness of the hysteresis loops. In perspective, these nanogranular films appear very promising for potential application as permanent magnets and in magnetic recording.     

Topological properties of Sb(111) surface: A first-principles study

First-principles calculations based on the density functional theory were performed to systematically study the electronic properties of the thin film of antimony in (111) orientation. By considering the spin-orbit interaction, for stoichiometric surface, the topological states keep robust for six-bilayer case, and can be recovered in the three-bilayer film, which are guaranteed by time-reversal symmetry and inverse symmetry. For reduced surface doped by non-magnetic Bi or magnetic Mn atom, localized three-fold symmetric features can be identified. Moreover, band structures show that the non-trivial topological states stand for non-magnetic substitutional Bi atom, while can be eliminated by adsorbed or substitutional magnetic Mn atom.     

High magnetic field behavior of MEM(TCNQ)2

The charge-transfer complex MEM(TCNQ)₂ is a spin-Peierls system with a non-magnetic, singlet ground state at T=0. We report high-field magnetization data which provide some evidence for a new magnetic spin-Peierls phase at fields above 190 kOe. The experimental results are compared to those for TTFCuBDT.