Luminescence of CdMgTe with CdMnTe ultrathin nanolayers

The luminescence spectra of Cd_0.75Mn_0.25Te/Cd_{1 ? y} Mg _y Te superlattices with narrow-band-gap Cd_0.75Mn_0.25Te nanolayers having nominal thicknesses of 0.5, 1.5, and 3.0 monolayers (MLs) exhibit exciton emission bands of Cd_{1 ? y} Mg _y Te barriers and nanolayers, as well as intracenter luminescence of Mn²⁺ ions. For all samples, the luminescence spectra of Cd_0.75Mn_0.25Te nanolayers consist of two bands. From analyzing the dependences of the luminescence intensity on the nanolayer thickness and temperature, these bands are assigned to excitons localized at two-and zero-dimensional potentials. The intracenter emission of Mn²⁺ in 3.0-ML-thick Cd_0.75Mn_0.25Te clearly reveals excitation migration.     

Ferromagnetism induced by double impurities Mn and Cr in 3C–SiC

Using first principles calculations based on KKR Korringa Kohn Rostoker method related to the Coherent Potential Approximation (CPA), we have investigated the magnetic properties of silicon-carbide doped by transition metals (TM). In addition, for some concentrations of the TM elements (Mn, Cr), we have found that the ferromagnetic states appear in the 3C–Si_1?x?yMnxCr_yC system. Moreover, the total magnetic moment of 3C–Si_1?xTM_xC increases with increasing TM (TM?=?Mn or Cr) concentrations. As well, our results indicate that the Curie temperature of 3C–Si_1?xTM_xC and 3C–Si_1?x?yMnxCr_yC increases with increasing transition metal concentration. Finally, we have found that the double exchange interaction between Cr and Mn is the mechanism responsible for the ferromagnetism in 3C–Si_1?xTM_xC and 3C–Si_1?x?yMn_xCr_yC systems.     

Phase transition and electronic structure of Zn1-xMnx Se (x?=?0 and 0.25) under high pressure

High-pressure phase transition and electronic structure of Zn_1-xMn_xSe (x = 0 and 0.25) were calculated by using a first-principles method based on density functional theory. Zn_0.75Mn_0.25Se was found to be antiferromagnetic in both normal and high pressure states. Our calculated values of critical pressures are in good agreement with experimental results. The reduced enthalpy barriers along transition path in Zn_0.75Mn_0.25Se can explain well the fact that the transition pressure of Zn_0.75Mn_0.25Se is lower than that of pure ZnSe. More fundamentally, this stems from flexibility of Mn-3d orbitals in the transition state. The change of electronic structure from semiconductors to metals, accompanying the structural transition, was ascribed to appearance of extended 4s electrons of Zn/Mn atoms.     

Dopant dependent stability of Co n TM+ (TM = Ti,V, Cr,and Mn) clusters

In this paper, we present a photofragmentation study of mass-selected transition metal-doped cobalt cluster cations Co _n TM⁺  (n = 8–18, TM = Ti, V, Cr, and Mn). Time-of-flight spectra recorded after laser excitation of mass-selected clusters in the gas phase show that the evaporation of a cobalt atom is the most facile dissociation channel for clusters with TM = Ti and V, suggesting an enhanced stability of the doped clusters compared to the bare ones. In contrast, for Co _n TM⁺ with TM = Cr and Mn, the loss of the dopant atom is found to be the preferred dissociation channel. Co₁₃Cr⁺ is a notable exception and favors dissociation by loss of a neutral Co atom. It is implied that substituting Mn and Cr generally destabilizes the cobalt clusters with the exception of Co₁₂Cr⁺, which is relatively more stable than Co ₁₃ ⁺ . Additional measurements of V _n Co⁺ (n = 9–16) show that the loss of a Co atom is still the most facile dissociation channel, which is in agreement with the predicted stronger V?V bond compared to the V?Co one.     

SUPERCONDUCTING PROPERTIES AND STRUCTURAL PERFECTION OF EPITAXIAL YBa2Cu3O7-x THIN FILMS

The photoconductivity spectra of semimagnetic semiconductor Cd_0.7Mn_0.3Se have been measured at 50-300 K and in the wavelength range of 5500? to 8000?. It is found that the energy gap of Cd_0.7Mn_0.3Se changes with the temperature linearly, and the temperature coefficient (dE_g/dT) is about -7×10^-4 eV/K. A photoconductivity peak which is related to Mn²⁺ is also found. This peak is located around 1.85 eV, nearly unshifted with variation of the temperature. The possible transition mechanisms in Cd_1-xMn_xSe have been discussed in the light of group theory and crystal field theory, and the results are in good agreement with experiments.     

Spin-polarized calculations of electronic structures in ferromagnetic and antiferromagnetic Zn0.75TM0.25Se (TM=Cr,Fe, Co and Ni)

In this work, we aim to examine the spin-polarized electronic band structures, the local densities of states as well as the magnetism of Zn_1−xTM_xSe (TM=Cr, Fe, Co and Ni) diluted magnetic semiconductors in the ferromagnetic (FM) and antiferromagnetic (AFM) phases, and with 25% of TM. The calculations are performed by the developed full-potential augmented plane wave plus local orbitals method within the spin density functional theory. As exchange-correlation potential we used the generalized gradient approximation (GGA) form. We treated the ferromagnetic and antiferromagnetic phases and we found that all compounds are stable in the ferromagnetic structure. Structural properties are computed after total energy minimization. Our results show that the cohesive energies of Zn_0.75TM_0.25Se are greater than that of zinc blende ZnSe. We discuss the electronic structures, total and partial densities of states, local moments and the p–d exchange splitting. Furthermore, we found that p–d hybridization reduces the local magnetic moment of TM and produces small local magnetic moments on the nonmagnetic Zn and Se sites. We found also that in the AFM phase the TM local magnetic moments are smaller than in the FM phase; this is due to the greater interaction of the TM d-up and d-down orbitals.     

Magnetism of alloyed models of Cr(Mn) V and Mn Cr overlayers on V (001) substrates

The magnetism is calculated for substitutional alloyed of Cr_x(Mn_x)V_1-x monolayers (MLs) and Cr_xMn_1-x on V (001) surface with a variety of concentrations (x = 0.25, 0.50 and 0.75). The substitutional surface alloys were treated by an artificial super cell construction. Parallel magnetic ordering is obtained for all the considered structures. The surface net magnetization increases in terms of Cr (Mn) concentration in Cr_x(Mn_x)V_1-x/V (001) system, while no serious variations occur in Cr_xMn_1-x/V (001). Vanadium atoms at the interfacial layers acquire appreciable magnetic moments antiferromagneticlly (AF) coupled with the surface moments. Received 25 February 2002 / Received in final form 13 May 2002 Published online 14 October 2002 RID="a" ID="a"e-mail: jkalifa@sci.ju.edu.jo     

Reversible photochromic effects in doped single crystals of bismuth germanium (Bi12GeO20) and bismuth silicon oxide (Bi12SiO20)

Absorption of Bi₁₂GeO₂₀ and Bi₁₂SiO₂₀ single crystals doped with Mn and Cr were investigated before and after illumination with visible light. Pronounced photochromic effects were found. The effects are explained in terms of light induced charge transfer Mn⁴⁺→Mn⁵⁺ and Cr³⁺→Cr²⁺.     

Electronic properties of LiMn2?xTixO4

Ti-substituted LiMn₂O₄ (LiMn_2−x Ti _x O₄, x=0, 0.15, 0.30, 0.45, 0.60, and 0.75) has been synthesized using solid-state reactions. Their crystal and electronic structures were investigated using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and ultraviolet photoelectron spectroscopy (UPS). XRD data suggested that the lattice parameters of LiMn_2−x Ti _x O₄ increase due to the replacement of Mn by Ti ions. XPS results indicated that the substituted Ti ions were in +4 oxidation state; consequently, the normal oxidation state of Mn ions has been detected by measuring the binding energy splitting of Mn 3s states, which decreases with the content of substituted Ti. The valence band spectra suggested that the intensity of e _g level of Mn 3d orbitals increased due to the increase of the Mn³⁺/Mn⁴⁺ ratio.     

Mn掺杂LiFePO4的第一性原理研究

采用基于密度泛函理论的第一性原理方法, 计算了不同Mn掺杂浓度LiFe_1-xMn_xPO₄ (x=0,0.25,0.50,0.75) 的电子结构. 同时采用流变相辅助高温固相碳热还原法制备了LiFe_1-xMn_xPO₄ (x= 0,0.25,0.50,0.75) 材料. 理论计算表明: LiFePO₄具有E_g = 0.725 eV的带隙宽度, 为半导体材料. 通过Fe位掺杂25%的Mn离子可最大程度地 减小材料带隙宽度、降低Fe---O键及Li---O键键能, 进而提高材料的电子电导率及锂离子扩散速率. 实验结果亦表明, 当Mn掺杂量x=0.25时, 材料具有最优的电化学性能, 其具有约为158 mAh· g^-1的放电比容量以及551 Wh· kg^-1的能量密度. 理论计算与实验结果非常符合.     

Spin, charge, orbital and lattice degrees of freedom in quasi-cubic manganites: A brief review

The rich phase diagram of La_1-xCa_xMnO₃ is the consequence of the interplay of spin, charge, orbital and lattice degrees of freedom, giving rise to several magnetic phases, Jahn–Teller distortions, spin-canting and phase separation, and orbital and charge order. Each Mn ion is in a mixed valent state of two magnetic configurations, Mn⁴⁺ and Mn³⁺. We study the phase diagram using mean-field slave bosons for the itinerant e_g-electrons in two orbitals with excluded multiple occupancy of each site, Hund's rule interaction between the e_g and t_2g states and Jahn–Teller coupling of the e_g orbitals to the lattice.     

Magnetic properties of Cr-rich crystals of Rb2Cr1−xMxCl4(M = Mn,Cd)

Magnetic data for Rb₂Cr_1?xCd_xCl₄ and Rb₂Cr_1?xMn_xCl₄ are reported. Curie temperatures can be determined quite accurately in these systems with the help of magnetometers if small fields are applied. The magnetic moment per mol Cr(II) is independent of x for small concentrations of cadmium. A roughly linear decrease of that moment is observed in the case of an admixture of manganese. This gives evidence for an antiferromagnetic interaction between Cr(2+) and Mn(2+) in the mixed crystal system Rb₂Cr_1?xMn_xCl₄.     

Co和Cr掺杂对层状钙钛矿锰氧化物La1.2Sr1.8Mn2O7磁性的影响

研究了层状钙钛矿锰氧化物La_1.2Sr_1.8Mn₂O₇中Mn被Co和Cr替代对磁性能的影响.Co替代Mn后,长程铁磁序被破坏,铁磁性减弱,出现团簇玻璃态和自旋玻璃态,表明Co离子和Mn离子之间不存在双交换作用.而Mn被Cr替代后长程铁磁序仍然保持,证实Cr³⁺和Mn³⁺之间存在铁磁性交换作用. 关键词：     

First principles study of half-metallic ferromagnetism in zincblende Cd1−xVxSe

The structural, electronic and magnetic properties of zincblende (ZB) Cd_1?xV_xSe for different values of x were investigated using the full-potential linearized augmented plane wave plus local orbital (FPLAPW+lo) method based on spin-polarized density functional theory (DFT). It was confirmed that for all values of x, the ferromagnetic (FM) state is more stable than antiferromagnetic (AFM) state. The results show that Cd_0.25V_0.75Se and Cd_0.5V_0.5Se compounds exhibit a half-metallic (HM) characteristic while Cd_0.75V_0.25Se has nearly a HM nature. The obtained HM band gaps with EV-GGA have been considerably improved with respect to PBE-GGA scheme. The analysis of density of states (DOSs) curves confirms the hybridization between V d and Se p states in all compounds. The total magnetic moments of Cd_0.25V_0.75Se and Cd_0.5V_0.5Se compounds are 3μ_B (integer values), confirming their HM characteristic. Finally, the robustness of half-metallicity with changing the lattice parameters of Cd_1?xV_xSe alloys was discussed.     

Reduced lattice thermal conductivity of Ti-site substituted transition metals Ti1-XTMXNiSn: A quasi-harmonic Debye model study

TiNiSn thermoelectric (TE) material has a high power factor, but it also has high thermal conductivity, which is a problem for low performance. In this work, we propose to reduce the lattice thermal conductivity (κ_lat) of the transition metal (TM) with substitution on the Ti-site TiNiSn as the model Ti_1–XTM_XNiSn (TM = Sc, Zr, Hf, V, Nb and Mn) by the quasi-harmonic Debye model calculation from 0 – 1000 K. The structural properties were investigated through the equation of state by a first-principles calculation. κ_lat was calculated by the Slack and Berman method using the Debye temperature (Θ) and Grüneisen parameter. The calculated results revealed that the structure increased with substitution by Sc, Zr, Hf, and Nb, but V and Mn exhibit a structure less than that of TiNiSn. The calculated Θ of TiNiSn is 404.86 K decreased with substitution by Sc, Zr, Hf, Nb, and Mn, and then slightly increased by V. The Sc, Zr, Hf, and Mn substitution significantly decreases the calculated κ_lat from 9.23 W m^–1 K^–1 (for TiNiSn) to 6.72 – 9.07 W m^–1 K^–1 at 300 K. Ti_0.75Zr_0.25NiSn, Ti_0.75Hf_0.25NiSn, and Ti_0.50Mn_0.50NiSn can reduce κ_lat by 27.19%, 20.26%, and 17.65%, respectively, which shows good potential for enhancing the κ_lat of TiNiSn.     

The synthesis and properties of nanocrystalline electrode materials by mechanical alloying

In this work, we have experimentally studied the structure and electrochemical properties of nanocrystalline TiFe- and LaNi₅-type alloys. These materials were prepared by mechanical alloying (MA) followed by annealing. The properties of hydrogen host materials can be modified substantially by alloying to obtain the desired storage characteristics. It was found that the respective replacement of Fe in TiFe by Ni and/or by Cr, Co, Mo, Zr improved not only the discharge capacity but also the cycle life of these electrodes. In the nanocrystalline TiFe_0.25Ni_0.75, powder discharge capacity up to 155 mA h g⁻¹ was measured (at 40 mA g⁻¹ discharge current). On the other hand, a partial substitution of Ni by Al or Mn in LaNi_5−xM_x alloy leads to an increase in discharge capacity. The alloying elements such as Al, Mn and Co greatly improved the cycle life of LaNi₅ material. For example, in the nanocrystalline LaNi_3.75Mn_0.75Al_0.25Co_0.25 powder, discharge capacity up to 258 mA h g⁻¹ was measured (at 40 mA g⁻¹ discharge current). The studies show, that electrochemical properties of Ni–MH batteries are the function of the microstructure and the chemical composition of used electrode materials.     

Ab-initio calculations of Co-based diluted magnetic semiconductors Cd1−xCoxX (X=S, Se, Te)

Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic semiconductors composed of II-VI compounds Cd_1−xCo_xX (X=S, Se, Te) at x=0.25. From the calculated results of band structure and density of states, the half-metallic character and stability of ferromagnetic state for Cd_1−xCo_xS, Cd_1−xCo_xSe and Cd_1−xCo_xTe alloys are determined. It is found that the tetrahedral crystal field gives rise to triple degeneracy t_2g and double degeneracy e_g. Furthermore, we predict the values of spin-exchange splitting energies Δ_x(d) and Δ_x(p−d) and exchange constants N₀α and N₀β produced by the Co 3d states. Calculated total magnetic moments and the robustness of half-metallicity of Cd_1−xCo_xX (X=S, Se, Te) with respect to the variation in lattice parameters are also discussed. We also extend our calculations to x=0.50, 0.75 for S compounds in order to observe the change due to increase in Co.     

Anisotropic exchange interaction in CdTe/Cd0.75Mn0.25Te quantum wires

We observed anisotropic large peak-energy shift of photoluminescence (PL) from CdTe/Cd_0.75Mn_0.25Te quantum wires (QWRs). The large PL-peak-energy shift is caused by the exchange interaction between excitons in the non-magnetic QWR and Mn ions in the DMS barrier. The exchange interaction is enhanced when magnetic field is perpendicular to the QWR.     

Anisotropic linear-polarization luminescence in CdTe/CdMnTe quantum wires

We theoretically studied anisotropic linear optical polarization properties in CdTe/Cd_0.75Mn_0.25Te quantum wires (QWRs) by using the multi-band effective mass method. In this QWR system, the spatial distribution of the Mn composition influences both the lateral quantum confinement and the sp-d exchange coupling. The calculated expectation value of the hole spin demonstrates that the hole spin is reoriented along the external magnetic field when applying the magnetic field parallel to the QWR. The hole-spin reorientation causes anisotropic behavior in the Zeeman shift and the linearly polarized optical transitions, which sensitively depends on the Mn spatial distribution. Such characteristic features appeared in the QWR have been demonstrated experimentally and compared with the theoretical calculations.     

Electrical properties of perovskite-type La(Cr1−xMnx)O3+δ

Perovskite-type La(Cr_1−xMn_x)O_3+δ (0.0x1.0) was synthesized using a sol–gel process. The crystal structure of La(Cr_1−xMn_x)O_3+δ changes from orthorhombic to rhombohedral at x=0.6. The Mn⁴⁺ ion content increases monotonically in the range 0.2x1.0. The magnetic measurement of La(Cr_1−xMn_x)O_3+δ indicates that a Mn³⁺ ion is a high-spin state with (d)³(dγ)¹. The variation of the average (Cr, Mn)-O distance is explained by ionic radii of the Cr³⁺, the Mn³⁺, the Mn⁴⁺ ions. Since the log σT–1/T curve is linear and the Seebeck coefficient (α) is independent of temperature, it is considered that La(Cr_1−xMn_x)O_3+δ is a p-type semiconductor and exhibits the hopping conductivity.