Influence of Si substitution on structural,electronic and magnetic properties of Fe<Subscript>2</Subscript>MnGa Heusler compound

We investigate the electronic and magnetic properties of Fe₂MnGa_1?x Si _x alloy (x = 0, 0.25, 0.5, 0.75, and 1) using first-principles density functional theory within the generalized gradient approximation method. The lattice constant decreases linearly whereas bulk modulus increases with increasing Si content. The total magnetic moment varies linearly with increasing Si content, which follows the Slater-Pauling rule. Electronic band structure calculations indicate that the Fe₂MnGa_1?x Si _x exhibits half-metallic character for all the concentrations studied and the spin polarization and the spin-down band gap both increase with the Si content. Based on the magnetic properties calculations, the Heisenberg exchange coupling parameters give Fe-Mn ferromagnetic coupling and Mn-Mn antiferromagnetic coupling. The T _C first decreases and then increases with Si content, which is in well agreement with the experimental results.     

Magnetic properties of the Ce1-xLaxMn2Si2 system

Magnetic properties of the Ce_1-xLa_xMn₂Si₂ system were investigated by means of neutron diffraction and magnetometry. The samples with low La concentration (x?0.5) have antiferromagnetic properties. A transition from an antiferromagnetic to a ferromagnetic state can be observed for x=0.6 (for increasing temperature). More La leads to the samples being ferromagnetic. A collinear magnetic structure is seen from the neutron diffraction spectra. From all the results known up to now it follows, that type of magnetic ordering, i.e. antiferro- or ferro-depends on the Mn-Mn interatomic distances in the basal plane.     

First-principles and Monte Carlo combinational study on Zn1−xCoxO diluted magnetic semiconductor

The electronic structures and magnetic properties of Zn_1−xCo_xO (x=5.55%,8.33%,12.5%) are studied using first-principles calculations in combination with Monte Carlo (MC) simulation. The combinational method makes possible a complete simulation from the microscopic magnetic interaction to macroscopic magnetic behavior. The calculated results from first principles indicate that the ferromagnetic ground state is stabilized by a half-metallic electronic structure which originates from the strong hybridization between Co 3d electrons and O 2p electrons. With the magnetic coupling strengths obtained from first-principles calculations, the MC simulation predicts the ferromagnetism of Zn_1−xCo_xO (x=5.55%,8.33%,12.5%) with , which is consistent with the experimental facts.     

Defects related room temperature ferromagnetism in p-type (Mn, Li) co-doped ZnO films deposited by reactive magnetron sputtering

We report on the defects related room temperature ferromagnetic characteristics of Zn_0.95-xMn_xLi_0.05O (x = 0.01, 0.03, 0.05 and 0.08) thin films grown on glass substrates using reactive magnetron sputtering. By increasing the Mn content, the films exhibited increases in the c-axis lattice constant, fundamental band gap energy, coercive field and remanent magnetization. Comparison of the structural and magnetic properties of the as-deposited and annealed films indicates that the hole carriers, together with defects concentrations, play an important role in the ferromagnetic origin of Mn and Li co-doped ZnO thin films. The ferromagnetism in films can be described by bound magnetic polaron models with respect to defect-bound carriers.     

Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds

Ferromagnetic ordering of silver impurities in the AlN semiconductor is predicted by plane-wave ultrasoft pseudopotential and spin-polarized calculations based on density functional theory (DFT). It was found that an Ag impurity atom led to a ferromagnetic ground state in Ag_0.0625Al_0.9375N, with a net magnetic moment of 1.95 μ_B per supercell. The nitrogen neighbors at the basal plane in the AgN₄ tetrahedron are found to be the main contributors to the magnetization. This magnetic behavior is different from the ones previously reported on transition metal (TM) based dilute magnetic semiconductor (DMS), where the magnetic moment of the TM atom impurity is higher than those of the anions bonded to it. The calculated electronic structure band reveals that the Ag-doped AlN is p-type ferromagnetic semiconductor with a spin-polarized impurity band in the AlN band gap. In addition, the calculated density of states reveals that the ferromagnetic ground state originates from the strong hybridization between 4d-Ag and 2p-N states. This study shows that 4d transition metals such as silver may also be considered as candidates for ferromagnetic dopants in semiconductors.     

First principles study of half-metallic ferromagnetism in Cr-doped CdTe

We report a systematic study of the structural, electronic and magnetic properties of Cr-doped CdTe for various Cr concentrations x (=0.25, 0.5, 0.75 and 1.0) using first principles calculations based on the density functional theory (DFT). The electronic band structure of the alloy has been calculated using the Wu-Cohen (WC) as well as the Angel-Vosko (EV) generalized gradient approximation (GGA) for the exchange-correlation potential. The analysis of the density of states (DOS) curves shows the half-metallic ferromagnetic character with half-metallic gap more than 0.52 eV. While the origin of half-metallic ferromagnetism is explained, the band structure calculations are used to determine s (p)-d exchange constants N₀α (conduction band) and N₀β (valence band) that agree with typical magneto-optical experiment. It is found that the p-d hybridization reduces the magnetic moment of Cr from its free space charge value and produces small magnetic moments on the Cd and Te sites. Lastly, we discuss the robustness of half-metallicity with respect to the variation of lattice constants of the Cr_xCd_1−xTe alloys.     

YTi(Fe1-xNix)11的晶体结构和内禀磁性

当x<0.7时,YTi(Fe_1-xNi_x)₁₁可形成单相的ThMn₁₂型四方结构,空间群14/mmm。本文研究了以Ni原子代换Fe原子时,对饱和磁矩、磁晶各向异性和居里温度的影响。通过代换研究,并讨论了Fe原子和Ni原子在稀土化合物中所表现的两种不同的特性。稀土-铁(R-Fe)金属间化合物的磁性依赖于Fe-Fe近邻原子的间距和数目;而R-Ni金属间化合物的磁性取决于稀土金属传导电子对Ni的3d能带的影响。为进一步确证这 关键词：     

First-principles study on the electronic and magnetic properties of InN nanosheets doped with 2p elements

The electronic structure of InN nanosheets doped by light elements (Be, B, C, and O) is studied based on spin-polarized density functional theory within the generalized gradient approximation. The results show that the Be and C dopants in InN nanosheets induce spin polarized states in the band gap, or near the valence band, which generates local magnetic moments of 1.0 µ_B with one dopant atom. Due to the exchange spin-splitting, the three 2p electrons of Be atom are all in p_x and p_y orbitals (↑↑↓). So Be will coordinate with host atoms by σ coordination bond. The long-range ferromagnetic order above room temperature is attributed to p–p coupling. For C atom, the configuration of the five 2p electrons is (↑↑↑↓↓), and the unpaired electron is in p_z(↑) orbital. So the π bond will be formed between C atom and other atoms. Due the weak π bond cannot support long-range coupling, no stable magnetism is sustained if two C dopants are separated by longer than 3.58 Å.     

Magnetic properties of Mn-rich Rh2Mn1+xSn1−x Heusler alloys

X-ray powder diffraction and magnetization measurements have been carried out on Rh₂Mn_1+xSn_1−x (0≤x≤0.3) alloys. The alloys, which crystallize in the L2₁ structure, were found to exhibit ferromagnetic behavior. The lattice constant a at room temperature decreases with increasing x, whereas the Curie temperature T_C decreases linearly. At 5 K the magnetic moment per formula unit first increases with increasing x and then saturates for x≥0.2. The experimental results are discussed in terms of the influence of the Mn-Mn exchange interactions between the Mn atoms on the Sn and Mn sites.     

X-ray photoelectron spectroscopy and magnetism of Mn1−xAlxNi alloys

X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), magnetization and magnetic susceptibility of Mn_1−xAl_xNi alloys are reported. A change in the crystallographic structure takes place around x=0.4 from CuAuI to CsCl (B2) structure type. For x0.5 a mixed B2+L2₁ state exists which incorporates antiferromagnetic (B2) and ferromagnetic (L2₁) parts. A direct evidence for the existence of local moments on Mn sites in Mn_1-xAl_xNi alloys is given by the exchange splitting of XPS Mn 3s and Mn 2p3/2 core levels. The gradual filling of the Ni 3d band as the Al concentration increases can be explained by the hybridization of the Ni 3d band and Al 3sp states.     

Electronic structure and magnetic properties of RMnX (R = Mg,Ca, Sr,Ba, Y; X = Si,Ge) studied by KKR method

Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several RMnX compounds (R = Mg, Ca, Sr, Ba, Y; X = Si, Ge) of the CeFeSi-type structure. The origin of their magnetic properties has been investigated emphasizing the role of the Mn sublattice. The significant influence of the Mn-Mn and Mn-X interatomic distances on the Mn magnetic moment value is delineated from our computations, supporting many neutron diffraction data. We show that the marked change of with the Mn-Mn and Mn-X distances resulted from a redistribution between spin-up and spin-down d-Mn DOS rather than from different fillings of the Mn 3d-shell. The obtained KKR results are discussed considering the Stoner-like and covalent magnetism effects. From comparison of electronic structure of RMnX in different magnetic states we conclude that the antiferromagnetic coupling in the Mn (001) plane considerably increases the Mn magnetic moment with respect to the ferromagnetic arrangement. Bearing in mind that the neutron diffraction data reported for the RMnX compounds are rather scattered, the KKR computations of are in fair agreement with the experimental values. Comparing density of states near E _F obtained in different magnetic orderings, one can notice that the entitled RMnX systems seem to adapt their magnetic structures to minimize the DOS in the vicinity of the Fermi level. Noteworthy, the SrMnGe antiferromagnet exhibits a pseudo-gap behaviour at E _F , suggesting anomalous electron transport properties. In addition, the F-AF transition occurring in the disordered La_1-x Y _x MnSi alloy for the 0.8 < x < 1 range is well supported by the DOS features of La_0.2Y_0.8MnSi. This latter result sheds light on the magnetic structure of the YMnSi compound. In contrast to the investigated RMnX compounds, YFeSi was found to be non-magnetic, which is in excellent agreement with the experimental data.Received: 20 April 2004, Published online: 14 December 2004PACS: 71.20.Lp Electron density of states, intermetallic compounds - 75.50.Ee Antiferromagnets     

Ab initio study of electronic structures and magnetism in ZnMnTe and CdMnTe diluted magnetic semiconductors

In this work, we aimed to examine the spin-polarized electronic band structures, the local densities of states as well as the magnetism of ZnMnTe- and CdMnTe-diluted magnetic semiconductors (DMSs) in the ferromagnetic phase, and with 25% of Mn. The calculations are performed by the recent ab initio full potential augmented plane waves plus local orbitals (FP−L/APW+lo) method within the spin-polarized density-functional theory and the local spin density approximation. We have determined the exchange splittings produced by the Mn d states: Δ_x(d) and Δ_x(pd), and we found that the effective potential for the minority spin is more attractive than that for the majority spin. Also, we show the nature of the bonding from the charge spin-densities calculations, and we calculate the exchange constants N₀α and N₀β, which mimics a typical magneto-optical experiment. The calculated total magnetic moment is found to be equal to 5μ_B for both DMSs. This value indicates that every Mn impurity adds no hole carriers to the perfect ZnTe and CdTe crystals. Furthermore, we found that p–d hybridization reduces the local magnetic moment of Mn and produces small local magnetic moments on the nonmagnetic Te, Zn and Cd sites.     

A DFT study of the electronic and magnetic properties of Fe2MnSi1−xGex alloys

We performed density functional theory (DFT) calculations to study the structural, electronic and magnetic properties of Fe₂MnSi_1−xGe_x alloys (x=0, 0.25, 0.50, 0.75, and 1.00). The lattice constant is found to increase linearly as a function of Ge concentration with a decrease in the formation energy. The total magnetic moment is found to be 3 μ_B for all alloys with the most contribution from Mn local magnetic moments. Iron atoms, however, exhibit much smaller spin moments about 10% of the bulk value. It seems that due to the proximity of Fe, magnetic moments have been induced on the sp atoms, which couple antiferromagnetically with Fe and Mn spin moments. Although, the band gap remains almost constant (0.5 eV), the spin–flip gap decreases as a function of x.     

Electronic specific heat and high field magnetization studies on the Y6(Fe1−xMnx)23 system

Magnetizations at applied fields up to 120 kOe and electronic specific heats have been determined for ternaries represented by the formula Y₆(Fe_1?xMn_x)₂₃. The Curie temperature and ordered magnetic moment of Y6Mn₂₃ and Y₆Fe₂₃ decrease sharply when these materials are formed into solid solutions, being minimal in the vicinity of the equimolal solution. To test whether the reduction is a band effect electronic specific heats were measured; they are maximal where T_c and the moment are minimal, indicating unimportance of band effects. Curie-Weiss behavior is exhibited at low fields, suggesting rather localized d-electrons. The nearest neighbor distances are such as to lead to antiferromagnetic Mn-Mn interactions. Y₆Mn₂₃ is taken to be ferrimagnetic whereas Y₆Fe₂₃ appears to be ferromagnetic. While the magnetic structure of the ternaries is yet to be fully clarified, it is clear that antiferromagnetic exchange is enhanced when either binary is formed into a ternary. It also appears that the Mn-Fe coupling is antiferromagnetic in the ternaries.     

First principle electronic structure calculations of ternary alloys Hg1−xMnxTe in zinc-blende structure

We have investigated the structural, electronic, magnetic and optical properties of Hg_1?xMn_xTe in the zinc-blende phase for 0≤x≤1. The calculations were performed by using the full potential linearized augmented plane wave plus local orbitals method within the framework of the density functional theory. The lattice constants of Hg_1?xMn_xTe at different Mn concentrations exhibit Vegard's law perfectly. For spin-up channel the Mn 3d bands are occupied and mixed with the Te 5p bands whereas for spin-down channel the Mn 3d bands are unoccupied. The values of the p–d exchange splitting energy, ?_x(pd) as produced by the Mn 3d states are given. The contribution of the valence band and the conduction band in the process of exchange and splitting is described by the exchange coupling constants N₀α and N₀β. Due to p–d hybridization the magnetic moment of the Mn atom reduces, which results in small local magnetic moments on the non-magnetic Hg and Te sites. The potential applications of Hg_1?xMn_xTe in infrared device have been discussed on the basis of its optical properties.     

Doping level and environment dependence of structural stability and magnetic properties in Mn-doped WS2 bilayer in first principles

We carried out first-principles electronic structure calculation to study the structural stability and magnetic properties of Mn-doped WS₂ ultra-thin films within the density functional theory. Adopting various configurations of Mn doping into WS₂ bilayer, we find that the magnetic phase can be manipulated among the ferromagnetic, antiferromagnetic, or ferrimagnetic phases by altering doping level and growth environment. Magnetic phase and strength are determined by magnetic coupling of Mn dopants 3d electrons which can be attributed crucially to the exchange interaction mediated by neighboring S atoms 3p electrons. Accompanying to the magnetic phase transition, the electronic structure reveals that transport properties switch from semiconducting with various bandgap to half-metallic states. This result implicates possible way to develop magnetic semiconductors based on Mn doped 2D WS₂ ultra-thin films for spintronics applications.     

Defects-driven appearance of half-metallic ferrimagnetism in Co-Mn-based Heusler alloys

Half-metallic ferromagnetic full-Heusler alloys containing Co and Mn, having the formula Co₂MnZ where Z is a sp element, are among the most studied Heusler alloys due to their stable ferromagnetism and the high Curie temperatures which they present. Using state-of-the-art electronic structure calculations we show that when Mn atoms migrate to sites occupied in the perfect alloys by Co, these Mn atoms have spin moments antiparallel to the other transition metal atoms. The ferrimagnetic compounds, which result from this procedure, keep the half-metallic character of the parent compounds and the large exchange-splitting of the Mn impurities atoms only marginally affects the width of the gap in the minority-spin band. The case of [Co_1−xMn_x]₂MnSi is of particular interest since Mn₃Si is known to crystallize in the Heusler L2₁ lattice structure of Co₂MnZ compounds. Robust half-metallic ferrimagnets are highly desirable for realistic applications since they lead to smaller energy losses due to the lower external magnetic fields created with respect to their ferromagnetic counterparts.     

Magnetic and magnetoelastic properties of the TbMnSi and Tb<Subscript>0.5</Subscript>La<Subscript>0.5</Subscript>MnSi compounds

X-ray diffraction studies showed substitution of nonmagnetic lanthanum for terbium in the TbMnSi polycrystalline compound to initiate a structural transition from a TiNiSi-type orthorhombic structure (for TbMnSi) to a CeFeSi-type tetragonal phase (for Tb_0.5La_0.5MnSi). Magnetic measurements (of the magnetization, magnetostriction, thermal expansion) performed on Tb_0.5La_0.5MnSi revealed a change in the character of magnetic ordering, the appearance of a ferromagnetic component in the Mn magnetic moment, a strong increase in magnetization as compared to TbMnSi, and the appearance of a spontaneous magnetic moment. Insertion of the lanthanum ion onto the rare-earth sublattice of TbMnSi brings about a change in the unit cell size and, hence, in the Mn-Mn, Mn-Si, and R-Mn interatomic distances, which causes, in turn, a change in the character of exchange interactions in Tb_0.5La_0.5MnSi and the formation of a complex magnetic structure.     

Magnetism in Zn1−xMnxO crystal prepared by hydrothermal method

Crystal Zn_1−xMn_xO magnetic semiconductors have been obtained by using a hydrothermal method for the first time at temperature of 703 K with substituent fraction ranging from x=0 to 0.04. X-ray diffraction and optical absorption measurements provide evidence for the locating at Zn site of Mn ion in ZnO crystals. The non-monotonic variation of band gap indicates the short-ranged interactions of sp-d electrons. However, no evidence of ferromagnetism is found in these systems down to T=2 K. The magnetization is found to be contributed from both free spins and spins associated with antiferromagnetic clusters. The antiferromagnetism is confirmed by fitting a Curie-Weiss function.     

First-principles study of manganese-stabilized hafnia

We present a first-principles study of the electronic and magnetic properties of cubic hafnium dioxide stabilized by Mn. We find this material to be ferromagnetic and half-metallic, with the Mn-impurity electronic states lying in the band gap of hafnia for a wide range of manganese concentration. Our ab initio calculations, within the local spin-density approximation, demonstrate that Mn-doped hafnia may be ferromagnetic at 700 K while its high-T_C ferromagnetism is robust to the oxygen vacancy defects and to how the Mn impurities are distributed over the cation sublattice.