Local spin density total energy study of surface magnetism: V (100)

Results of self-consistent all-electron local (spin) density functional studies of the electronic and magnetic properties of vanadium (100) 1-, 3-, 5- and 7-layers films are reported using our full-potential linearized augmented plane wave (FLAPW) method. The calculated work function, 4.2 eV, agrees very well with the experimental value of 4.12 eV. From both Stoner factor analyses and spin-polarized total energy calculations, it is concluded that V(100) undergoes a ferromagnetic phase transition only for the monolayer system. The magnetic moment is found to be 3.09μ_B per atom of this monolayer film and to have a total energy 57 mRy below that of the paramagnetic structure. For multilayer V(001) systems, the sharp surface density-of-states peak which is characteristic of the occurrence of surface magnetism in the 3d transition metals is located 0.3 eV above the Fermi level. As a result, the paramagnetic state is stable. In addition, no enhancement of the exchange-correlation integral is found for the surface atoms compared with the bulk value. The lower energy of the paramagnetic structure is further supported by total energy investigations of the multilayer relaxation of V(100) — the calculated interlayer spacings for the paramagnetic surface with a 9% contraction of the topmost interlayer spacing and a 1% expansion of the second interlayer spacing with respect to its bulk value are in good agreement with LEED measurements. It is suggested that the surface magnetism of V(100) may be associated with surface oxygen or caused by impurity induced surface reconstructions.     

Magnetic properties of Pd atomic clusters from different theoretical approaches

We report a comparative study of the magnetic properties of free-standing Pd_N clusters (2 ≤N ≤21) obtained through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical Tight-Binding (TB) model and an ab-initio DFT pseudopotential model. Conclusions are drawn about the reliability of the TB model for the investigation of the electronic structure and magnetic properties of such complex 4d Transition Metals (TM) systems and we compare the results with previous systematic DFT calculations and comment on some available experiments in the literature.     

Density functional studies on the ferromagnetic properties of (Zn,Cr)Te

We have investigated the electronic and magnetic properties of the room temperature ferromagnetic diluted magnetic semiconductor (DMS) (Zn,Cr)Te with density functional calculations. The electronic and magnetic properties of (Zn,Cr)Te are very similar with those of the typical DMS (Ga,Mn)As. The stronger ionicity of ZnTe plays a key role in the electronic and magnetic properties of (Zn,Cr)Te.     

Specific features of the magnetoresistance in multilayer systems of magnetic nanoislands in weak magnetic fields

New magnetic structures such as multilayer systems of magnetic nanoislands being alternating layers of nanoislands of various magnets have been proposed. The electric, magnetic, and magnetooptical properties of the systems have been studied. The magnetoresistance of ～2% related to the anisotropic effect has been revealed. In multilayer structures of magnetic nanoislands, a unidirectional axis of predominant magnetization has been found, which changes its orientation depending on the structure parameters. The magnetic field required to reorient the axis in the opposite direction has been estimated to be 2 kOe < H _A < 20 kOe. The periodic multilayer structures of magnetic nanoislands are very sensitive to hyperweak magnetic fields (to 10^?6 Oe).     

Magnetism in systems with reduced dimensionality and chemical disorder: The local environment effects

We study influence of the local chemical environment, the so-called local environment effects, on the electronic structure and properties of magnetic systems with reduced dimensionality and chemical disorder, and show that they play a crucial role in a vicinity of magnetic instability. As a model, we consider Fe–Ni Invar. We present results obtained from ab initio calculations of the electronic structure, magnetic moments, and exchange interactions in random fcc Fe–Ni alloy, for a single monolayer alloy film on a Cu (0 0 1) substrate as well as in the bulk. We analyze the difference between the film and the bulk magnetization, which is found to be most pronounced for dilute alloys. We also analyze a sensitivity of the individual magnetic moments and effective exchange parameters to the local chemical environment of the atoms.     

Magnetic properties of CrSb compounds with zinc-blende and wurtzite structures

The electronic structure and magnetic properties of Cr-Sb compounds with zinc-blende and wurtzite structure have been studied by means of the Korringa-Kohn-Rostoker (KKR) band structure method. The occurrence of a half-metallic behavior has been investigated for the bulk systems as a function of lattice parameter, as well as for thin films deposited on different substrates. In the latter case the influence of the surface and interface on the electronic structure is discussed in addition. To study magnetic order in the bulk and within the films, exchange coupling parameters have been calculated from first principles. They have been used for subsequent Monte Carlo simulations, based on a classical Heisenberg Hamiltonian, to obtain the Curie temperature.     

Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped BeO at different doping levels are also calculated. A phenomenological band structure model based on p-d exchange-like p-p level repulsion between the dopants is proposed to explain the magnetic ground states in B-, C-, and N-doped BeO systems. The evolution from the antiferromagnetic phase to the ferromagnetic phase of C-doped BeO supercell with C concentration decreasing can also be well explained using this model. The findings in this study provide a simple guide for the design of band structure for a magnetic sp-electron semiconductor.     

Local structure investigation of (Co,Cu) co-doped ZnO nanocrystals and its correlation with magnetic properties

Pure, Co doped and (Co, Cu) co-doped ZnO nanocrystals have been prepared by wet chemical route at room temperature to investigate the effect of Cu doping in Co doped ZnO nanocrystals . The nanocrystals have initially been characterized by X-ray diffraction, FTIR, Raman, optical absorption and EPR spectroscopy and the results were corroborated with DFT based electronic structure calculations. Magnetic properties of the samples have been investigated by studying their magnetic hysteresis behavior and temperature dependence of susceptibilities. Finally the local structure at the host and dopant sites of the nanocrystals have been investigated by Zn, Co and Cu K edges EXAFS measurements with synchrotron radiation to explain their experimentally observed magnetic properties.     

Interband absorption and exciton binding energy in an inverse parabolic quantum well under the magnetic field

We have investigated the effects of the magnetic field which is applied perpendicular to the growth direction of the well on the interband absorption and on the binding energy of the excitons in an GaAs/Ga1−xAlxAs inverse parabolic quantum well (IPQW) with different widths as well as different Al concentrations at the well center. The calculations were performed within the effective mass approximation, using a variational method. We observe that IPQW structure turns into parabolic quantum well with the inversion effect of the magnetic field and the effective band gap of the system can be modified by changing Al concentration at the well center, the strength of the magnetic field and well dimensions. This case directly influences the nature of electronic and optical properties in this structure.     

Electronic and magnetic properties of Mn-doped ZnO: Total-energy calculations

Based on the spin generalized gradient approximation (σGGA) of the density functional theory (DFT), the structural, magnetic, and electronic properties of Mn-doped ZnO structure have thoroughly been investigated. It is found that the Mn atom prefers to substitute one of the Zn atoms, producing the energetically most stable configuration for the Mn-doped ZnO structure. Employing the Hubbard potential within the calculations suggests various changes and modifications to the structural, magnetic and electronic properties of the Mn-doped ZnO. Our calculations reveal that the local magnetic moment at the Mn site using the ordinary σGGA functional is 4.84 μ_B/Mn, which is smaller than that evaluated by including the Hubbard potential of 5.04 μ_B/Mn. Overall, the electronic band structure of the system, within the σGGA+U, is half-metallic, with metallic nature for the majority state and semiconducting nature for the minority state. Simulated scanning tunneling microscopy (STM) images for both unoccupied and occupied states indicate siginficant brightness on both Zn and Mn atoms and much brighter protrusions around the O atoms, respectively.     

Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co, and Ni

The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties. Supported by the National High Technology Development Program of China (Grant No. 2007AA03Z458)     

Review of the characteristic effective medium approximation: Fundamentals and use in calculating the optical properties of ultrathin layer structures

This article presents a review of several aspects of the characteristic effective medium approximation that has been used to calculate the optical properties of ultrathin multilayer systems treated as one uniform layer with a single set of effective optical constants. The method, applied for normal incidence, enables one to represent any layer stack by one characteristic matrix whose elements are functions of the structure effective optical constants, stack thickness, and wavelength of the incident light wave. The error between values of the optical properties of a layer system calculated by the standard characteristic matrix technique and those calculated by the characteristic effective matrix approximation can be used as a criterion for establishing a limit beyond which the validity of the approximation could be compromised. As part of this grand review, calculations of the optical properties for normal incidence for numerous layer systems that were reported earlier in separate communications, are reviewed and analyzed.     

First-principles study of transition metal linear monoatomic chains adsorption on boron nitride nanotube

Structural, electronic and magnetic properties of six 3d transition metals (TM=V, Cr, Mn, Fe, Co and Ni) linear monoatomic chains adsorbed on the (5,5) boron nitride nanotube (BNNT) at five different sites have been investigated by first-principle calculations. The results indicate all TM chains can be spontaneously adsorbed on the outer surface of the BNNT. The stable adsorption sites are different for different TM chains. All TM chains can be adsorbed on the N site, while the adsorption on the Z site is unstable. The dispersion character occurs in energy band curves of stable TM/BNNT systems and bring about the band gap disappearance in comparison with that of pure (5,5) BNNT. Interestingly, the TM/BNNT systems with nearly half-filled 3d metals V and Cr at H and N sites, as well as Mn at A site show a half-metal character and are usable in spintronics devices. The different electronic properties of BNNT can also be achieved through decorations of the same TM chain on different sites. The TM chain adsorbed BNNT systems exhibit high stability, promising electronic properties and high magnetic moments, which may be useful for a wide variety of next-generation nanoelectronic device components.     

Electronic and magnetic properties of free and supported transition metal clusters

The spin-polarized relativistic version of the multiple scattering or the Korringa–Kohn–Rostoker method for electronic structure calculations has been used to study the electronic and magnetic properties of free and supported transition metal clusters. Corresponding results are presented for the spin- and spin–orbit-induced orbital magnetic moments in free Fe and FePt clusters. For both systems a pronounced enhancement is found for the spin as well as for the orbital moments compared with the corresponding bulk value which diminishes in an oscillatory fashion with increasing cluster size. Corresponding investigations on small Co clusters deposited on a Pt (111) surface also revealed a strong dependence of the magnetic properties on the cluster size and shape. A comparison of our theoretical results with available experimental data led to rather satisfying agreement.     

Invar Behavior in Fe-Ni Alloys is Predominantly a Local Moment Effect Arising from the Magnetic Exchange Interactions Between High Moments

I argue that the main models that have been advanced to explain Invar behavior in Fe-Ni alloys (the original, classical, Invar system) can all be shown to be critically deficient, except one: The local moment frustration model of Rancourt and Dang ( Phys. Rev. B , 54 , 12225, 1996). The latter model explains all the measured structural, magnetic, and magnetovolume features of the Fe-Ni alloys with 0-65 apc (atomic percent) Fe, based on the assumptions that these systems are predominantly high-moment in character at the temperatures of interest and that the Fe-Fe pairs have large inter-atomic separation dependencies of their magnetic exchange parameters. The large magnetovolume Fe-Fe couplings are understood (based on ab initio electronic structure calculations) as a precursor effect of the low-moment/high-moment (LM/HM) transition that has recently been observed to occur at larger Fe concentrations, as a continuous transition occurring in the range , 65-75 apc Fe (Lagarec, Ph.D. thesis, 2001).     

Magnetic properties of Co clusters deposited on Pt(111)

Using the fully relativistic version of the Korringa–Kohn–Rostoker method for electronic structure calculations within local spin density functional theory, the magnetic and spectroscopic properties of Co clusters deposited on Pt(111) have been investigated. Of central interest was the role of spin–orbit coupling, since it influences the spontaneous formation and orientation of magnetic moments and gives rise among other things to the occurrence of orbital magnetic moments, magnetic anisotropy energy and magnetic circular dichroism in X-ray absorption. The results have been complemented by calculations of the exchange coupling parameters J_ij used within Monte Carlo simulations on the basis of the extended classical Heisenberg Hamiltonian. This allowed us to simulate the magnetic properties at finite temperatures, which are of central importance for applications. PACS 73.20.-r; 71.15.Rf; 73.22.-f; 87.64.Ni     

Electronic and magnetic properties of copper-family-element atom adsorbed graphene nanoribbons with zigzag edges

We have investigated the electronic and magnetic properties of copper-family-element (CFE) atom adsorbed graphene nanoribbons (GNRs) with zigzag edges using first-principles calculations based on density functional theory. We found that CFE atoms energetically prefer to be adsorbed at the edges of nanoribbons. Charges are transferred between the CFE atom and carbon atoms at the edge, which reduce the local magnetic moment of carbon atoms in the vicinity of adsorption site and change the electronic structure of GNRs. As a result, Cu adsorbed zigzag GNR is a semiconductor with energy band gap of 0.88 eV in beta-spin and energy gap of 0.22 eV in alpha-spin, while Ag adsorbed zigzag GNR and Au adsorbed zigzag GNR are both half-metallic with the energy gaps of 0.68 eV and 0.63 eV in beta-spin, respectively. These results show that CFE atom adsorbed zigzag GNRs can be applied in nanoelectronics and spintronics.     

First-principles study of electronic structure and magnetism of cubic Al1−xErxN using the LSDA+U approach

First-principles calculations, by means of the full-potential augmented plane wave method using the LSDA+U approach (local spin density approximation with Hubbard-U corrections), have been carried out for the electronic structure of the Al_0.75Er_0.25N. The LSDA+U method is applied to the rare-earth 4? states. We have investigated the electronic and magnetic properties.The Al_0.75Er_0.25N is shown to be a semiconductor, where the filled ? states are located in the valence bands and the empty ones above the conduction band edge. The magnetic interaction of the rare-earth ion with the host states at the valence and conduction band edges has been investigated and discussed.     

Electronic structure,magnetic properties,and stability of the binary and ternary carbides (Fe,Cr)<Subscript>3</Subscript>C and (Fe,Cr)<Subscript>7</Subscript>C<Subscript>3</Subscript>

The structural, electronic, and magnetic properties of the binary and ternary carbides (Fe,Cr)₃C and (Fe,Cr)₇C₃ have been investigated within the ab initio density functional theory. The crystal structure of the binary carbides has been optimized and the preferred positions for replacement of chromium or iron impurities in the corresponding carbides have been determined. The changes in the electronic structure and magnetic properties have been investigated, the formation energies of the ternary carbides as functions of the impurity concentrations have been calculated, and conclusions have been drawn regarding the influence of the impurity on the stability of the carbides under investigation.     

Mechanisms of postsynthesis doping of boron nitride nanostructures with carbon from first-principles simulations

Electron-beam-mediated postsynthesis doping of boron-nitride nanostructures with carbon atoms [Nature (London) 464, 571 (2010); J. Am. Chem. Soc. 132, 13?692 (2010)] was recently demonstrated, thus opening a new way to control the electronic properties of these systems. Using density-functional theory static and dynamic calculations, we show that the substitution process is governed not only by the response of such systems to irradiation, but also by the energetics of the atomic configurations, especially when the system is electrically charged. We suggest using spatially localized electron irradiation for making carbon islands and ribbons embedded into BN sheets. We further study the magnetic and electronic properties of such hybrid nanostructures and show that triangular carbon islands embedded into BN sheets possess magnetic moments, which can be switched on and off by electrically charging the structure.