Effect of 4d metal impurities on the structure, electronic properties, and stability of hexagonal WC from data of FLAPW-GGA calculations

This paper reports on the results of systematic ab initio full-potential linearized augmented plane wave (FP-LAPW) calculations of the band structure and a number of properties of hexagonal tungsten carbide h-WC doped by all 4d metals (M = Y, Zr, ..., Ag). The lattice parameters, distributions of the density of states, energies of formation and cohesion, low-temperature heat capacity coefficients, and Pauli paramagnetic susceptibilities of the WC: M systems have been determined for the first time and discussed in comparison with those for h-WC doped by 3d atoms. It has been found that the change in these properties of the WC: M systems as a function of the type of M atom has a nonmonotonic character.     

The effect of the impurities on the magnetic,electronic and optical properties of Mn5Ge3

Earlier, we experimentally showed a significant effect of oxygen on the magnetic and structural properties of Mn₅Ge₃ due to the formation of a Nowotny phase of Mn₅Ge₃O_x. Here, in continuation of this study, we present a theoretical study of the magnetic and electronic properties of Mn₅Ge₃ and Mn₅Ge₃D_x (D = B, C, O). It was found that hexagonal Mn₅Ge₃ is a ferromagnetic metal with two nonequivalent manganese atoms in the structure. Our ab initio calculations also predict the existence of a spin-crossover in Mn₅Ge₃ under pressure. Impurities reduce saturation magnetization and electrical and thermal conductivity; however, the magnetic susceptibility and Curie temperature increase. Microscopic mechanisms of the effect of the impurities on the magnetic and electronic properties Mn₅Ge₃ are discussed.     

Effect of Ni and Co impurities on the electronic structure and magnetic properties of BCC iron

A theory of disordered binary alloys A_xB_1−x (A=Ni, Co; B=Fe; x0.06) is used to determine the changes in the electronic structure and magnetic properties of body centered cubic (BCC) iron induced by doping with nickel and cobalt impurities. This approximation is an extension of the cluster-Bethe lattice method, in which we incorporate electronic correlations, itinerant and localized nature of electrons 3d, and both long-range and short-range chemical correlations. The magnetism is described by means of a Hubbard Hamiltonian that in conjunction with Green's functions techniques is used to calculate local densities of electronic states. For it we take an atom in the real lattice and it is joined to a Bethe's lattice with like coordination number. The magnetic moments on sites occupied for A and B atoms are obtained self-consistently. Nickel and cobalt impurities in BCC iron can provide crucial information on the modification of the electronic band structure and magnetic moments from pure Fe. The results obtained are compared with those of both pure Fe and binary alloys of Co–Fe and Ni–Fe, which have been obtained by other authors using methods such as: first-principles electronic structure calculations using the layer Korringa–Kohn–Rostoker (KKR), the full-potential linearized augmented plane wave method, the KKR coherent potential approximation combined with the local-density functional method and by the tight-binding linear-muffin-tin orbitals method, obtained good agree. These results and other that recently we have published indicate to us that our methodology can be a new alternative for calculations of the electronic structure and magnetic properties of impurities and alloys of ferromagnetic transition metals.     

Mn,Fe,Co掺杂GaAs电子结构与光学性质的第一性原理研究

采用基于密度泛函理论的平面波超软赝势方法对本征GaAs以及3d过渡金属Mn、Fe、Co单掺杂GaAs晶体的电子结构及其光学性质进行理论计算以及对比研究.计算结果表明:能带结构中三种掺杂体系均引入新的能级,能带条数增多,导带底与价带底顶向深能级移动,带隙减小;费米能级附近出现了杂质能级,导致掺杂体系光子能量位于0时介电函数虚部便有所响应,掺杂体系相较于本征体系的静介电常数有所提升;Mn、Fe、Co三种掺杂体系相较于本征体系在红外以及远红外区域吸收系数得到了明显的提升,其中Fe掺杂GaAs的光催化特性最好.     

First-principles calculation of the structural,electronic,and magnetic properties of cubic perovskite RbXF_3(X = Mn,V,Co,Fe)

First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction(GGA+U) within the framework of spin polarized density functional theory(DFT+U) are used to study the structural,electronic,and magnetic properties of cubic perovskite compounds RbXF_3(X = Mn,V,Co,and Fe).It is found that the calculated structural parameters,i.e.,lattice constant,bulk modulus,and its pressure derivative are in good agreement with the previous results.Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF_3.Cohesive energies and the magnetic moments of RbXF_3 have also been calculated.The calculated electronic properties show the half-metallic nature of RbCoF_3 and RbFeF_3,making these materials suitable for spintronic applications.     

The magnetic susceptibility of AgPd alloys with Mn and Fe impurities

Measurements of the magnetic susceptibility of AgPd alloys with Fe and Mn impurities have been performed at temperatures from 1.4 K to 300 K. Alloys with 5 and 10 at.% Pd, 2 and 6 at. ppm Fe and with Mn concentrations in the range 10 to 7,000 at. ppm were investigated. The temperature variation of the impurity susceptibility was analysed according to a Curie-Weiss law. The effective moment for Fe varies with the Pd concentration, which is interpreted as due to interactions between near neighbour Fe and Pd atoms. These interactions tend to lower the characteristic temperature of single Fe impurities and induce a spin on the Pd atom ferromagnetically coupled to the Fe spin. InAgPdMn one finds no such induced moment on the Pd atoms. The effective momentµ _eff =(5.36±0.10)µ _B per Mn atom and the Curie-Weiss temperature=(0.08±0.09) K are independent of Pd as well as Mn concentrations.µ _eff is slightly higher than for Mn in very diluteAgMn, which may be due to a different polarisation of the conduction electron gas around the impurities.     

First principle calculations of thermodynamic properties of pure graphene sheet and graphene sheets with Si,Ge,Fe,and Co impurities

The thermal properties of pure graphene and graphene–impurity(impurity = Fe,Co,Si,and Ge) sheets have been investigated at various pressures(0–7 GPa) and temperatures(0–900 K).Some basic thermodynamic quantities such as bulk modulus,coefficient of volume thermal expansion,heat capacities at constant pressure and constant volume of these sheets as a function of temperature and pressure are discussed.Furthermore,the effect of the impurity density and tensile strain on the thermodynamic properties of these sheets are investigated.All of these calculations are performed based on the density functional theory and full quasi harmonic approximation.     

Enhancement of magnetic coercivity in Fe/Mn and Co/Mn bilayers

The dependence of the coercive field and saturated magnetization on the interfacial width is studied to understand the driving mechanism of the coercive enhancement in Fe/Mn and Co/Mn bilayers. We establish a controlled annealing procedure to reveal the origin of this enhancement. Using a model, we reveal that the full interfacial width plays a keyrole, and that no Mn based finite size effects drive the mechanism. We show that this mechanism is common to both type of bilayers.     

Pressure dependence of electronic transitions of Fe,Co and Ni ions in layered dihalides

Abstract

The near infra-red absorption peaks due to transition metal ions in four halides of Fe, Co and Ni have been studied as a function of pressure. The behaviors of these ions' absorption peaks under pressure are found to be quite different. While the energy of the absorption peak in Col₂ increases with pressure similar to the behavior of transition metal ions in cubic crystal fields, the absorption peaks in the Fe halides are found to be almost independent of pressure. In Nil₂ two absorption peaks exhibit level-crossing at about 2GPa. The results have been interpreted in terms of a theory proposed by da Silva and Falicov [Phys. Rev. B 45,11511 (1992)] in which pressure changes the trigonal component of the crystal field at the transition metal ions.     

Structural,electronic and magnetic properties of hcp Fe,Co and Ni nanowires encapsulated in zigzag carbon nanotubes

The structural, electronic and magnetic properties of hcp transition metal (TM = Fe, Co or Ni) nanowires TM₄ encapsulated inside zigzag nanotubes C(m, 0) (m = 7, 8, 9, 10, 11 or 12), along with TM _n (n = 4, 10 or 13) encapsulated inside C(12, 0), have been systematically investigated using the first-principle calculations. The results show that the TM nanowires can be inserted inside a variety of zigzag carbon nanotubes (CNTs) exothermically, except from the systems TM₄@(7, 0) and TM₁₃@(12, 0) which are endothermic. The charge is transferred from TM nanowires to CNTs, and the transferred charge increases with decreasing CNT diameter or increasing nanowire thickness. The magnetic moments of hybrid systems are smaller than those of the freestanding TM nanowires, especially for the atoms on the outermost shell of the nanowires. The magnetic moment per TM atom of TM/CNT system increases with increasing CNT diameter or decreasing nanowire thickness. Both the density of states and spin charge density analysis show that the spin polarization and the magnetic moments of all hybrid systems mainly originate from the TM nanowires, implying these systems can be applied in magnetic data storage devices.     

Optical and electronic properties of quantum dots with magnetic impurities

The article discusses some of the recent results on semiconductor quantum dots with magnetic impurities. A single Mn impurity incorporated in a quantum dot strongly changes the optical response of a quantum-dot system. A character of Mn-carrier interaction is very different for II-VI and III-V quantum dots (QDs). In the II-VI QDs, a Mn impurity influences mostly the spin-structure of an exciton. In the III-V dots, a spatial localization of hole by a Mn impurity can be very important, and ultimately yields a totally different spin structure. A Mn-doped QD with a variable number of mobile carriers represents an artificial magnetic atom. Due to the Mn-carrier interaction, the order of filling of electronic shells in the magnetic QDs can be very different to the case of the real atoms. The “periodic” table of the artificial magnetic atoms can be realized in voltage-tunable transistor structures. For the electron numbers corresponding to the regime of Hund's rule, the magnetic Mn-carrier coupling is especially strong and the magnetic-polaron states are very robust. Magnetic QD molecules are also very different to the real molecules. QD molecules can demonstrate spontaneous breaking of symmetry and phase transitions. Single QDs and QD molecules can be viewed as voltage-tunable nanoscale memory cells where information is stored in the form of robust magnetic-polaron states. To cite this article: A.O. Govorov, C. R. Physique 9 (2008).     

Comparison of the structural,electronic and magnetic properties of Fe,Co and Ni nanowires encapsulated into silicon carbide nanotube

A similar optimized structure, i.e. a near square cross-section shape for outside nanotube and a relative rotation between nanowire and its outside nanotube, is obtained for the transition-metal M₁₃ (M = Fe, Co, Ni) nanowires with the FCC structure encapsulated inside the armchair (8, 8) silicon carbide nanotube [ M₁₃@(8, 8)] . It is also found that the stabilities of M₁₃ nanowires are enhanced by silicon carbide nanotube encapsulation. Although the spin polarization P of each hybrid system is slightly lowered with respect to the corresponding free-standing nanowire, the largest spin polarization value 71% of Co₁₃@(8, 8) among the three hybrid systems suggests it could be utilized to construct efficient spin transport devices. As compared with the corresponding free-standing nanowire, the magnetic moments μ₁ and μ₂ for the peripheral M₁ (especially) and M₂ atoms are decreased, while the magnetic moments μ₃ and μ₄ for the interior M₃ and M₄ atoms are increased for each M₁₃@(8, 8) hybrid system. In particular, different from the bulk FCC Fe that is antiferromagnetic, the minimum energy magnetic structure of FCC Fe₁₃ free-standing nanowire is ferromagnetic. Furthermore, contrary to the cases of Co₁₃ and Ni₁₃ nanowires, the ferromagnetism is further enhanced after Fe₁₃ nanowire is encapsulated inside (8, 8) silicon carbide nanotube.     

First-principles study of the structural, magnetic, and electronic properties of LiMBO3 (M = Mn, Fe, Co)

We present a first-principles calculation for the structural, magnetic, and electronic properties of LiMBO₃ (M = Mn, Fe, Co). Along the [0 0 1] direction, transition metals shows antiferromagnetic coupling in LiMBO₃ of both hexagonal and monoclinic lattices. The calculated magnetic moment of 5μB per formula unit is close to the experimental value. These compounds are semiconductors with band gap of 0.4-2 eV, and with average intercalation voltages of 2-4.8 V.     

First-principles study of the stability,magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube

By using first-principles calculations based on density-functional theory, the stability, magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube are systematically investigated. The binding energies of the hybrid structures are remarkably higher than those of corresponding freestanding TM chains, indicating the TM chains are significantly stabilized after encapsulating into copper nanotube. The formed bonds between outer Cu and inner TM atoms show some degree of covalent bonding character. The magnetic ground states of Fe@CuNW and Co@CuNW hybrid structures are ferromagnetic, and both spin and orbital magnetic moments of inner TM atoms have been calculated. The magnetocrystalline anisotropy energies (MAE) of the hybrid structures are enhanced by nearly fourfold compared to those of corresponding freestanding TM chains, indicating that the hybrid structures can be used in ultrahigh density magnetic storage. Furthermore, the easy magnetization axis switches from that along the axis in freestanding Fe chain to that perpendicular to the axis in Fe@CuNT hybrid structure. The large spin polarization at the Fermi level also makes the hybrid systems interesting as good potential materials for spintronic devices.     

Fe、Co、Ni混合团簇磁性的密度泛函研究

基于13原子二十面体结构,采用密度泛函方法系统计算研究了Fe、Co及Ni单质及二元混合团簇的磁性.发现有限温度下团簇磁性随结构畸变的敏感性随Fe、Co、Ni顺序逐渐减弱,同时发现二十面体结构Fe_(13)及Co_(13)均具有不同磁矩的近简并低能态.对FeNi及CoNi混合团簇、其磁矩随组分的变化不存在反常现象,但对于FeCo混合团簇、其磁矩随组分的演化行为存在个别反常现象.我们认为:这种反常现象能够对FeCo非晶合金中的实验观测结果提供一种可能的理论解释.     

Ordering of magnetic impurities and tunable electronic properties of topological insulators

We study collective behavior of magnetic adatoms randomly distributed on the surface of a topological insulator. Interactions of an ensemble of adatoms are frustrated, as the RKKY-type interactions of two adatom spins depend on the directions of spins relative to the vector connecting them. We show that at low temperatures the frustrated RKKY interactions give rise to two phases: an ordered ferromagnetic phase with spins pointing perpendicular to the surface, and a disordered spin-glass-like phase. The two phases are separated by a quantum phase transition driven by the magnetic exchange anisotropy. The ordered phase breaks time-reversal symmetry spontaneously, driving the surface states into a gapped state, which exhibits an anomalous quantum Hall effect and provides a realization of the parity anomaly. We find that the magnetic ordering is suppressed by potential scattering.     

Influence of (Mn or Co)-doping on structural,magnetic and electronic properties of nano Zn0.75Cd0.25S

Nano Zn_0.75Cd_0.25S doped with Mn or Co was prepared using the thermolysis method. The nano nature and particle morphology of the formed samples were investigated by the transmission electron microscope. The effect of doping with Co or Mn on the structural characteristics was investigated. Also, the phase percentage of cubic zinc-blende and hexagonal wurtzite phases, developed in the prepared samples, was characterized in detail using Rietveld analysis for synchrotron x-ray diffraction data. An extra phase (CoS) is formed in the sample doped with 20% Co, while the sample with 20% Mn- doping has no extra phase. The behavior of lattice parameters of zinc-blende and wurtzite phases upon doping and the occupancies of magnetic ions were also examined. Magnetic measurements revealed the transformation of Zn_0.75Cd_0.25S from diamagnetic nature to a weak ferromagnetic upon doping it by either 20% Co or 20% Mn. Density function theory calculation was used to understand the ferromagnetic behavior of the doped samples and also to investigate the effect of doping on the other optical parameters.     

Response of Mn overlayers on Fe to external magnetic fields: Electronic structure calculations

The behavior of Mn overlayers on Fe(0 0 1) under the influence of external magnetic fields is investigated. The electronic charge distribution, local magnetic moments as well as their couplings are determined as a function of the external field by solving self-consistently a tight binding Hamiltonian, parameterized to ab initio TBLMTO calculations. Our method allows to trace back the field-dependent average magnetization of the system to its electronic structure and magnetic configuration. We show how in the non-collinear framework the response of the system is markedly different to what is found in the collinear framework. If metastable magnetic configurations exist, the external field can be used for tuning the system between some of them because the system stays in some of those metastable states even after switching off the external field.     

Structural,magnetic, and electrical properties of thin film Pd/Co layered structures

We report on properties of layered coherent structures of Pd and Co, prepared by RF sputtering. X-ray diffraction analysis characterizes these films as having a well-ordered periodic structure (periods λ in the range 10A < λ < 80A) of stacked (111) planes of fcc Co and Pd. Room temperature magnetic properties were measured with a vibrating sample magnetometer. All films are ferromagnetic, with a magnetic moment in excess of that attributable to Co. This excess, which increases as λ decreases, is interpreted as induced ferromagnetism in the Pd layers. The in-plane magnetization is harder for smaller values of λ and appears to depend mainly on the thickness of the Co layers. The in-plane electrical resistivity was measured in the range 2K–300K by a four-electrode method. Below 40K, the resistivity is dominated by residual resistivity; above this temperature, its rise is attributed mainly to the resistivities of bulk Pd and Co. The λ-dependence of the resistivity is described by a model of interfacial scattering of electrons. Evidence for the presence of coherency strains at small λ is present in the x-ray data, the magnetization behavior, as well as in the interfacial scattering mechanism deduced from the analysis of the resistivity.