Non-perturbative approaches to magnetism in strongly correlated electron systems

The microscopic basis for the stability of itinerant ferromagnetism in correlated electron systems is examined. To this end several routes to ferromagnetism are explored, using both rigorous methods valid in arbitrary spatial dimensions, as well as Quantum Monte Carlo investigations in the limit of infinite dimensions (dynamical mean-field theory). In particular we discuss the qualitative and quantitative importance of (i) the direct Heisenberg exchange coupling, (ii) band degeneracy plus Hund's rule coupling, and (iii) a high spectral density near the band edges caused by an appropriate lattice structure and/or kinetic energy of the electrons. We furnish evidence of the stability of itinerant ferromagnetism in the pure Hubbard model for appropriate lattices at electronic densities not too close to half-filling and large enough U. Already a weak direct exchange interaction, as well as band degeneracy, is found to reduce the critical value of U above which ferromagnetism becomes stable considerably. Using similar numerical techniques the Hubbard model with an easy axis is studied to explain metamagnetism in strongly anisotropic antiferromagnets from a unifying microscopic point of view.     

Magnetic properties of La_2CuMnO_6 double perovskite ceramic investigated by Monte Carlo simulations

We present a theoretical study of the magnetic properties of the lanthanum copper manganate double perovskite La_2CuMnO_6 ceramic, using Monte Carlo simulations. We analyze and discuss the ground state phase diagrams in different planes to show the effect of every physical parameter. Based on the Monte Carlo simulations, which combine Metropolis algorithm and Ising model, we explore the thermal behavior of the total magnetization and susceptibility. We also present and discuss the influence of physical parameters such as the external magnetic field, the exchange coupling interactions between magnetic atoms, and the exchange magnetic field on the magnetization of the system. Moreover, the critical temperature of the system is about T_c=70 K, in agreement with the experimental value. Finally, the hysteresis loops of La_2CuMnO_6 are discussed.     

First-principle study of magnetism in Co-doped SnO2

The effects of Co dopants and oxygen vacancies on the electronic structure and magnetic properties of the Co-doped SnO₂ are studied by the first-principle calculations in full-potential linearized augmented plane wave formalism within generalized gradient approximations. The Co atoms favorably substitute on neighboring sites of the metal sublattice. Without oxygen vacancies, the Co atoms are at low spin state independent of concentration and distribution of Co atoms, and only the magnetic coupling between nearest-neighbor Co atoms is ferromagnetic through direct exchange and super-exchange interaction. Oxygen vacancies tend to locate near the Co atoms. Their presence strongly increases the local magnetic moments of Co atoms, which depend sensitively on the concentration and distribution of Co atoms. Moreover, oxygen vacancies can induce the long-range ferromagnetic coupling between well-separated Co atoms through the spin-split impurity band exchange mechanism. Thus the room temperature ferromagnetism observed experimentally in the Co-doped SnO₂ may originate from the combination of short-range direct exchange and super-exchange interaction and the long-range spin-split impurity band exchange model.     

Phase diagram of the disordered RKKY model in dilute magnetic semiconductors

We consider ferromagnetism in spatially randomly located magnetic moments, as in a diluted magnetic semiconductor, coupled via the carrier-mediated indirect exchange RKKY interaction. We obtain, via Monte Carlo calculations, the magnetic phase diagram as a function of the impurity moment density n(i) and the relative carrier concentration n(c)/n(i). As evidenced by the diverging correlation length and magnetic susceptibility, the boundary between ferromagnetic and nonferromagnetic phases constitutes a line of zero temperature critical points which can be viewed as a magnetic percolation transition. In the dilute limit, we find that bulk ferromagnetism vanishes for n(c)/n(i) >0.1. We also incorporate the local antiferromagnetic direct superexchange interaction between nearest neighbor impurities and examine the impact of a damping factor in the RKKY range function.     

Investigation of n-type donor defects in Co-doped ZnO

We investigate using density functional theory (DFT) the electronic structure of (∼3%) Co-doped ZnO in the presence of native n-type donor defects such as V_O and Zn_I. In particular, we apply a pseudopotential-based self-interaction correction (pseudo-SIC) scheme as an improvement to the local spin-density approximation (LSDA). This overcomes major short comings of the LSDA in describing Co-doped ZnO. Donor+dopant pair complexes such as Co–V_O and Co–Zn_I are studied as relevant magnetic centres for long-range magnetic interactions at low-dopant concentrations. We find that complex formation is energetically favourable but the inter-complex magnetic coupling is too weak to account for room temperature ferromagnetism in ZnO:Co     

Thermodynamics of carrier-mediated magnetism in semiconductors

We propose a model of carrier-mediated ferromagnetism in semiconductors that accounts for the temperature dependence of the carriers. The model permits analysis of the thermodynamic stability of competing magnetic states, opening the door to the construction of magnetic phase diagrams. As an example, we analyze the stability of a possible reentrant ferromagnetic semiconductor, in which increasing temperature leads to an increased carrier density such that the enhanced exchange coupling between magnetic impurities results in the onset of ferromagnetism as temperature is raised.     

Exchange bias and asymmetric hysteresis loops from a microscopic model of core/shell nanoparticles

We present Monte Carlo simulations of hysteresis loops of a model of a magnetic nanoparticle with a ferromagnetic core and an antiferromagnetic shell with varying values of the core/shell interface exchange coupling which aim to clarify the microscopic origin of exchange bias observed experimentally. We have found loop shifts in the field direction as well as displacements along the magnetization axis that increase in magnitude when increasing the interfacial exchange coupling. Overlap functions computed from the spin configurations along the loops have been obtained to explain the origin and magnitude of these features microscopically.     

Room-temperature ferromagnetic Mn-alloyed ZnO films obtained by pulsed laser deposition

Ferromagnetic, semi-insulating Mn-alloyed ZnO films with a Curie temperature above 375 K have been grown by pulsed laser deposition on c-plane sapphire substrates. Antiferromagnetic coupling is revealed by temperature-dependent magnetization measurements. The antiferromagnetic coupling would be compatible with the observed weak ferromagnetism by assuming that the magnetic moments order antiferromagnetically but nonparallel (canted). We find a clear correlation between coercivity and mosaicity of the ferromagnetic Mn-alloyed ZnO films and explain it on the basis of a coercivity mechanism known from soft magnetic materials.     

氮掺杂(1120) ZnO 薄膜磁性质研究

采用基于密度泛函理论(DFT)和局域密度近似(LDA)的第一性原理分析了氮掺杂(1120) ZnO 薄膜的磁性质.首先,研究了一个N原子掺杂ZnO薄膜的磁性质,结果表明N 2p,O 2p和Zn 3d 发生自发自旋极化.其次,研究了二个N原子掺杂ZnO薄膜的磁性质,9个不同几何结构的计算结果表明N原子之间具有FM耦合稳定性,而且具体分析了N掺杂ZnO铁磁稳定性的产生原因.最后,讨论了氮 关键词： 第一性原理 半导体 铁磁性     

Structural and magnetic properties of CrSb compounds: NiAs structure

The structural and magnetic properties of CrSb compounds with NiAs structure have been studied by means of the Korringa-Kohn-Rostoker (KKR) band structure method. An analysis of the structural and magnetic stability has been performed on the basis of total energy calculations for various magnetic states. The magnetic properties at finite temperature have been investigated by means of Monte Carlo simulations on the basis of a classical Heisenberg Hamiltonian and the exchange coupling parameters calculated from first principles. This approach allowed us to determine the critical temperature in good agreement with experiment.     

Ferromagnetism of Ni cluster in Ni-doped ZnO by solid state reaction

Ni-doped ZnO samples with ferromagnetism at room temperature have been prepared by solid state reaction. It is found that the ferromagnetism originates from the nanosized Ni clusters formed from the decomposition of NiO during calcination. The magnetic properties can be explained by the microstructure of sparsely distributed, randomly oriented and magnetically saturated Ni clusters. Experiments show that the addition of Cu ions will block the decomposition of NiO because Cu²⁺ is more likely reduced to Cu⁺. Hall effect confirms the absence of exchange coupling between local spins and charge carriers.     

Surface effects in nanoparticles: application to maghemite -Fe O

We present a microscopic model for nanoparticles, of the maghemite (-Fe₂O₃) type, and perform classical Monte Carlo simulations of their magnetic properties. On account of M?ssbauer spectroscopy and high-field magnetisation results, we consider a particle as composed of a core and a surface shell of constant thickness. The magnetic state in the particle is described by the anisotropic classical Dirac-Heisenberg model including exchange and dipolar interactions and bulk and surface anisotropy. We consider the case of ellipsoidal (or spherical) particles with free boundaries at the surface. Using a surface shell of constant thickness ( nm) we vary the particle size and study the effect of surface magnetic disorder on the thermal and spatial behaviors of the net magnetisation of the particle. We study the shift in the surface “critical region” for different surface-to-core ratios of the exchange coupling constants. It is also shown that the profile of the local magnetisation exhibits strong temperature dependence, and that surface anisotropy is responsible for the non saturation of the magnetisation at low temperatures. Received 1 September 1999 and Received in final form 3 November 1999     

Monte Carlo simulation of Prussian blue analogs described by Heisenberg ternary alloy model

Within the framework of Monte Carlo simulation technique, we simulate magnetic behavior of Prussian blue analogs based on Heisenberg ternary alloy model. We present phase diagrams in various parameter spaces, and we compare some of our results with those based on Ising counterparts. We clarify the variations of transition temperature and compensation phenomenon with mixing ratio of magnetic ions, exchange interactions, and exchange anisotropy in the present ferro-ferrimagnetic Heisenberg system. According to our results, thermal variation of the total magnetization curves may exhibit N, L, P, Q, R type behaviors based on the Néel classification scheme.     

Ferromagnetism in the Hubbard model on fcc-type lattices

The Hubbard model on fcc-type lattices is studied in the dynamical mean-field theory of infinite spatial dimensions. At intermediate interaction strength finite temperature Quantum Monte Carlo calculations yield a second order phase transition to a highly polarized, metallic ferromagnetic state. The Curie temperatures are calculated as a function of electronic density and interaction strength. A necessary condition for ferromagnetism is a density of state with large spectral weight near one of the band edges. Received: 6 August 1997 / Accepted: 20 August 1997     

Magnetocaloric and magnetic properties of La_2NiMnO_6 double perovskite

The magnetic effect and the magnetocaloric effect in La_2NiMnO_6(LNMO) double perovskite are studied using the Monte Carlo simulations.The magnetizations,specific heat values,and magnetic entropies are obtained for different exchange interactions and external magnetic fields.The adiabatic temperature is obtained.The transition temperature is deduced.The relative cooling power is established with a fixed value of exchange interaction.According to the master curve behaviors for the temperature dependence of △S_m~(max) predicted for different maximum fields,in this work it is confirmed that the paramagnetic-ferromagnetic phase transition observed for our sample is of a second order.The near room-temperature interaction and the superexchange interaction between Ni and Mn are shown to be due to the ferromagnetism of LNMO.     

Compensation behaviors in a tri-layers nano-dicoronylene like-structure with ferrimagnetic mixed spins (3/2,1): Monte Carlo study

This paper outlines the magnetic properties of a tri-layers nano-dicoronylene like-structure, using Monte Carlo simulations under the Metropolis algorithm in the Blume Capel model. The top and bottom layers are composed by S-spins (S = 0, ±1), While the middle layer is composed by σ-spins (σ=±3/2, ±1/2). Each layer contains 48 atoms. We establish, in six various planes, the ground state phase diagrams. Still, we present the thermal variation of partials and total magnetization and susceptibility for several values of exchange coupling interactions and crystal field. Also, the hysteresis cycles have been reported for selected values of temperature and exchange coupling interaction. The compensation and blocking temperatures values increases when increasing the exchange coupling parameter in the extreme layers.     

A Monte Carlo study of the thermodynamic properties of a quasi-one-dimensional organic polymer ferromagnet

The thermodynamic properties of a quasi-one-dimensional organic ferromagnet at different temperatures and in different applied magnetic fields have been investigated by means of the Heisenberg model combined with the Monte Carlo method. The results indicate that a peak in the magnetic susceptibility is obtained at low temperatures. Furthermore, the effect of dimerization on the magnetic properties has also been studied. We find that the dimerization suppresses the magnetization in this model. The ferromagnetic couplings between the side-free radicals stabilize the ferromagnetism and increase the apparent Curie temperature.     

ZnO1-xCx稀磁半导体的磁特性的第一性原理和蒙特卡罗研究

利用第一性原理计算得到C掺杂ZnO的电子结构,发现系统具有半金属的电子结构.从态密度的分析可以看到Zn-3d和C-2p电子具有强烈的杂化作用,这是体系具有相对稳定铁磁基态的原因.利用第一性原理得到的磁性耦合强度并结合蒙特卡罗模拟得到了C掺杂浓度为555%,833%,125%的ZnO_1-xC_x分别具有210 K,260 K,690 K的居里温度.同时,详细地分析了C掺杂引起的电子转移和C,Zn,O的s,p和d电子的自旋向上和自旋向下电子数的变化.通过比较研究,发现ZnO_1-xC_x的局域磁矩主要来源于Zn-3d 电子和C-2p 电子之间的相互作用,而局域磁矩耦合倾向于RKKY耦合. 关键词： 1-xC_x')" href="#">ZnO_1-xC_x 磁性 第一性原理 蒙特卡罗模拟