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.     

Magnetic Properties and magnetic phase diagrams of intermetallic compound GdMn2Ge2

A modified Yafet－Kittle model is applied to investigate the magnetic properties and magnetic phase transition of the intermetallic compound GdMn_2Ge_2. Theoretical analysis and calculation show that there are five possible magnetic structures in GdMn_2Ge_2. Variations of external magnetic field and temperature give rise to the first-order or second-order magnetic transitions from one phase to another. Based on this model, the magnetic curves of GdMn_2Ge_2 single crystals at different temperatures are calculated and a good agreement with experimental data has obtained. Based on the calculation, the H－T magnetic phase diagrams of GdMn_2Ge_2 are depicted. The Gd－Gd, Gd－Mn, intralayer Mn－Mn and interlayer Mn－Mn exchange coupling parameters are estimated. It is shown that, in order to describe the magnetic properties of GdMn_2Ge_2, the lattice constant and temperature dependence of interlayer Mn－Mn exchange interaction must be taken into account.     

First-principles study and electronic structures of Mn-doped ultrathin ZnO nanofilms

The first-principles density functional calculation is used to investigate the electronic structures and magnetic properties of Mn-doped and N-co-doped ZnO nanofilms.The band structure calculation shows that the band gaps of ZnO films with 2,4,and 6 layers are larger than the band gap of the bulk with wurtzite structure and decrease with the increase of film thickness.However,the four-layer ZnO nanofilms exhibit ferromagnetic phases for Mn concentrations less than 24% and 12% for Mn-doping performed in the whole layers and two layers of the film respectively,while they exhibit spin glass phases for higher Mn concentrations.It is also found,on the one hand,that the spin glass phase turns into the ferromagnetic one,with the substitution of nitrogen atoms for oxygen atoms,for nitrogen concentrations higher than 16% and 5% for Mn-doping performed in the whole layers and two layers of the film respectively.On the other hand,the spin-glass state is more stable for ZnO bulk containing 5% of Mn impurities,while the ferromagnetic phase is stable by introducing the p-type carriers into the bulk system.Moreover,it is shown that using the effective field theory for ferromagnetic system,the Curie temperature is close to the room temperature for the undamped Ruderman-Kittel-Kasuya-Yoshida(RKKY) interaction.     

Dynamic magnetic behavior of the mixed spin （2, 5/2） Ising system with antiferromagnetic/antiferromagnetic interactions on a bilayer square lattice

Using the mean-field theory and Glauber-type stochastic dynamics, we study the dynamic magnetic properties of the mixed spin （2, 5/2） Ising system for the antiferromagnetic/antiferromagnetic （AFM/AFM） interactions on the bilayer square lattice under a time varying （sinusoidal） magnetic field. The time dependence of average magnetizations and the thermal variation of the dynamic magnetizations are examined to calculate the dynamic phase diagrams. The dynamic phase diagrams are presented in the reduced temperature and magnetic field amplitude plane and the effects of interlayer coupling interaction on the critical behavior of the system are investigated. We also investigate the influence of the frequency and find that the system displays richer dynamic critical behavior for higher values of frequency than that of the lower values of it. We perform a comparison with the ferromagnetic/ferromagnetic （FM/FM） and AFM/FM interactions in order to see the effects of AFM/AFM interaction and observe that the system displays richer and more interesting dynamic critical behaviors for the AFM/AFM interaction than those for the FM/FM and AFM/FM interactions.     

Ferromagnetism in ZnO with（Mn,Li） codoping

First-principles calculations were performed to investigate the magnetic properties of Zn(Mn,Li)O based on the Perdew-Burke-Ernzerhof form of generalized gradient approximation. Antiferromagnetic (AFM) ordering is the ground state in Mn-doped ZnO system without the codopant of Li, while seven different geometrical configurations of Zn(Mn,Li)O prefer stable ferromagnetic (FM) ordering. We found that dopant Li can effectively change the magnetic coupling in the ZnMnO system. The Curie temperature (T_C) of FM ordering depends on the geometric configuration, and the highest T_C is about 1388 K. The FM stabilization is greatly affected by Mn-Mn distance rather than by the position of dopant Li. We propose that dopant Li mediates FM coupling through a double exchange interaction or an RKKY interaction when Li is located, respectively, near or far from Mn ions.     

Structural,electronic and magnetic properties of the Mn-Ni(110) c(2×2) surface alloy

<正>Using first-principles total energy method,we study the structural,the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy.Paramagnetic,ferromagnetic,and antiferromagnetic surfaces in the top layer and the second layer are considered.It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases.The buckling of the Mn-Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26 A(1 A=0.1 nm) and the weak rippling is 0.038 A in the third layer,in excellent agreement with experimental results.It is proved that the magnetism of Mn can stabilize this surface alloy.Electronic structures show a large magnetic splitting for the Mn atom,which is slightly higher than that of Mn-Ni(100) c(2×2) surface alloy(3.41 eV) due to the higher magnetic moment.A large magnetic moment for the Mn atom is predicted to be 3.81μB.We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate,which confirms the experimental results.The magnetism of Mn is identified as the driving force of the large buckling and the work-function change.The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Effect of Crystalline Quality on Magnetic Properties of Mn-Doped ZnO Nanowires

The diluted magnetic semiconductor （DMS）, which exploits both the spin and the charge of car- riers, is one of the most important materials to re- alize semiconductor spintronies.Many research works have been focused on the magnetic properties of Mn-doped ZnO due to its room-temperature ferro- magnetism （RT-FM）, which is very important for commercial applications. Recently, Mn-doped ZnO nanostruetures were developed for the nano spintronic devices, and kinds of Mn-doped ZnO nanostrue- tures have been prepared with room-temperature fer- romagnetic behavior, while conflicting arguments produced no consensus on the origin of RT-FM in these systems. Vinod et al. reported that the RT-FM in 5 wt% Mn-doped ZnO nanorods is attributed to the increase in the specific area of grain boundaries and the interaction between Mn2＋ ions and Zn2＋ ions.Yihnaz et al. found that bound magnetic polarons are responsible to the RT-FM. Gao et al. reported that the exchange interaction between the donor electron trapped by the singly ionized oxygen vacancy and sur- rounding Mn ions is responsible for the RT-FM. It was also reported that the ferromagnetism of the Mn-doped ZnO nanowires could be controlled by the electric-field or Mn doping levels. This work will investigate the magnetic property of the Mn-doped ZnO nanowires grown by the chemical vapor deposi- tion （CVD） method under the air condition and under the vacuum condition, respectively, and it is found that crystalline quality plays an important role to-wards the room-temperature ferromagnetic behavior of the doped nanowires.     

Thermal entanglement of the Ising Heisenberg diamond chain with Dzyaloshinskii Moriya interaction

We investigate the thermal entanglement in a spin-1/2 Ising–Heisenberg diamond chain, in which the vertical Heisenberg spin dimers alternate with single Ising spins. Due to the fact that the Dzyaloshinskii–Moriya(DM) interaction contributes to unusual and interesting magnetic properties in actual materials, and moreover it plays a significant role in the degree of the entanglement of the Heisenberg quantum spin systems, we focus on the effects of different DM interactions,including D z and Dx, on the thermal entanglement of the Heisenberg spin dimer. The concurrence, as a measure of spin dimer entanglement, is calculated for different values of exchange interactions, DM interaction, external magnetic field,and temperature. It is found that the critical temperature and the critical magnetic field corresponding to the vanishing of entanglement increase with DM interaction, and the entanglement revival region gets larger by increasing DM interaction, thus DM interaction favors the formation of the thermal entanglement. It is observed that different DM interaction parameters(Dz and Dx) have remarkably different influences on the entanglement. Different from the case Dz, there is the non-monotonic variation of the concurrence with temperature in the case Dx, and additionally the DM interaction Dx can induce the entanglement near zero temperature in the case that the antiferromagnetic Ising-type interaction constant is larger than the antiferromagnetic Heisenberg interaction constant. It is also shown that for the same value of DM interaction the critical magnetic field of the case Dx is larger than that of the case Dz.     

First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used. The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Néel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with the calculations of lattice parameters, density of states, band gap, local magnetic moment, and the Néel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott--Hubbard type.     

Structural, electronic and magnetic properties of the Mnben Ni(110) c(2×2) surface alloy

Using first-principles total energy method, we study the structural, the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy. Paramagnetic, ferromagnetic, and antiferromagnetic surfaces in the top layer and the second layer are considered. It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases. The buckling of the Mn–Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26á(1á=0.1 n13) and the weak rippling is 0.038 AA in the third layer, in excellent agreement with experimental results. It is proved that the magnetism of Mn can stabilize this surface alloy. Electronic structures show a large magnetic splitting for the Mn atom, which is slightly higher than that of Mn–Ni(100) c(2×2) surface alloy (3.41 eV) due to the higher magnetic moment. A large magnetic moment for the Mn atom is predicted to be 3.81 μ_B. We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate, which confirms the experimental results. The magnetism of Mn is identified as the driving force of the large buckling and the work-function change. The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Microstructural and magnetic properties of Ax:Zn1-xO (A=Mn,Gd and Mn/Gd) nanocrystals

We report the microstructural and magnetic properties of transition (3d) and rare earth (4f) metal substituted into the A_x:Zn_1?xO (A=Mn, Gd and Mn/Gd) nanocrystal samples synthesized by solgel method. The structural properties and morphology of all samples have been analysed using X-ray diffraction (XRD) method and scanning electron microscopy. The impurity phase in the XRD patterns for all samples is not seen, except (Mn/Gd):ZnO sample where a very weak secondary phase of Gd₂O₃ is observed. Due to the large mismatch of the ionic radii between Mn²⁺ and Gd³⁺ ions, the strain inside the matrix increases, unlike the crystallite size decreases with the substitution of Mn and Gd into ZnO system. A couple of additional vibration modes due to the dopant have been observed in Raman spectrum. The magnetic properties have been studied by vibrating sample magnetometer. The magnetic hysteresis shows that Mn:ZnO and Gd:ZnO have soft ferromagnetic (FM) behaviour, whereas (Mn/Gd):ZnO has strong FM behaviour at room temperature (RT). The enhancement of ferromagnetism (FM) in (Mn/Gd):ZnO sample might be related to short-range FM coupling between Mn²⁺ and Gd³⁺ ions via defects potential and/or strain-induced FM coupling due to the expansion lattice by doping. The experimental results indicate that RTFM can be achieved by co-substitution of 3d and 4f metals in ZnO which can be used in spintronics applications.     

Theoretical study of Mn doping effects and O or Zn vacancies on the magnetic properties in wurtzite ZnO

The effects of including the exchange interaction (J) and Hubbard on-site Coulombic interaction (U) on the structural parameters and magnetic moment of Mn-doped ZnO were explored. The calculations were performed with the plane-wave pseudopotential method along with generalized-gradient approximations (GGA). Using the GGA+U + +J method by applying Hubbard corrections U_d to the Zn 3d states and U_p to the O 2p states, the lattice constants were calculated for various reported Hubbard parameters. The difference in the lattice constants between the calculated results and experimental measurements is within 1% for pure ZnO and pure MnO. This study considers three cases: (i) substitution of Mn for Zn, (ii) substitution of Mn for Zn combined with Zn vacancy, and (iii) substitution of Mn for Zn with O vacancy. Results are shown that the system is ferromagnetic (FM) when zinc vacancies are present. For three cases with oxygen vacancies, only one of them is FM. It was also found that the Hubbard U and exchange interaction J improved the calculated results, allowing it to exhibit good agreement properties for Mn-doped ZnO with the experimental data.     

Structural and magnetic properties of Mn-doped ZnO powders

A mixture of bi(acetylacetonato) zinc(II)hydrate and tris(acetylacetonato) manganese(III) complexes was thermally co-dissociated to synthesize Mn-doped ZnO powders. In order to examine the effect of oxygen vacancies on the ferromagnetic coupling of Mn ions, two preparation routes were used: in route (I) the preparation was done in an open environment, whereas in route (II) the preparation was done in a closed environment. The X-ray diffraction (XRD) and the X-ray fluorescence (XRF) measurements indicate that the Mn content in the three samples are 3.9% (I), 3.3% (II) and 4.2% (II). The XRD results showed that the Mn ions were incorporated in the ZnO crystal and that a Zn_1−xMn_xO solid solution has formed. The magnetic characterization indicated that only samples prepared via route (II) exhibited a room temperature ferromagnetic component of magnetization. Furthermore, magnetic analysis showed that the magnetic moment per dopant ion in the samples examined was in the range of 4.2-6.1 μ_B/Mn. The percentages of coupled Mn atoms to the total number of Mn atoms were found to be extremely small (less than 0.1%), which by itself cannot explain the observed RT hysteresis loops. Thus, in order to produce long-range ferromagnetic order in these samples, the FM coupling has to be mediated via defects. The observed FM in this study may be attributed to the presence of oxygen vacancies, which mediate the ferromagnetic exchange between the coupled Mn ions. This is consistent with the bound magnetic polarons (BMP) model where defects like oxygen vacancies cause the polarons to overlap and give rise to a long-range ferromagnetic order in dilute magnetic semiconductors (DMS).     

Theoretical study of the magnetic interaction of Cr-doped ZnO with and without vacancies

First-principles density-functional theory (DFT) calculations have been performed to study the magnetic properties of ZnO:Cr with and without vacancies. The results indicate that the doping of Cr in ZnO induces obvious spin polarization around the Fermi level and a total magnetic moment of 3.77μ_B. The ferromagnetism (FM) exchange interaction between Cr atoms is short-ranged and decreases with increasing Cr separation distance. It is suggested that the FM state is not stable with low concentration of Cr. The presence of O vacancies can make the half-metallic FM state of the system more stable, so that higher Curie temperature ferromagnetism may be expected. Nevertheless, Zn vacancies can result in the FM stability decreasing slightly. The calculated formation energy shows that V_Zn+Cr_Zn complex forms spontaneously under O-rich conditions. However, under Zn-rich conditions, the complex of V_O+Cr_Zn forms more easily. Thus, ZnO doped with Cr may exhibit a concentration of vacancies that influence the magnetic properties.     

Ferromagnetism in laser ablated ZnO and Mn-doped ZnO thin films: A comparative study from magnetization and Hall effect measurements

Room temperature FM was observed in pristine ZnO thin films grown by pulsed laser deposition on Al₂O₃ substrates. It seems to originate from other defects but not oxygen vacancies. Magnetization of thinner films is much larger than that of the thicker films, indicating that defects are mostly located at the surface and/or the interface between the film and the substrate. Data on the Fe:ZnO and Mn:ZnO films show that a transition-metal doping does not play any essential role in introducing the magnetism into ZnO. In the case of Mn doping, the magnetic moment could be very slightly enhanced. Hall effect measurements reveal that an incorporation of Mn does not change the carrier type, but decreases the carrier concentration, and increases the Hall mobility, resulting in more resistive Mn:ZnO films. Since no anomalous Hall effect was observed, it is understood that the observed FM is not due to the interaction between the free-carrier and the Mn impurity.     

Co和Mn共掺杂ZnO铁磁性的第一性原理

基于密度泛函理论(DFT)的总体能量平面波超软赝势方法,结合广义梯度近似(GGA),对Co单独掺杂ZnO和(Co,Mn)共掺杂ZnO的32原子超原胞体系进行了几何结构优化,计算了纤锌矿结构ZnO、Co-ZnO及(Co,Mn)共掺杂ZnO的能带结构、电子态密度,并对此进行了详细的分析。计算结果表明,ZnO中单独掺杂Co元素显示出铁磁性行为,Mn的引入减弱了Co-ZnO的铁磁性。     

Mn掺杂ZnO稀磁半导体材料的制备和磁性研究

采用共沉淀方法制备了名义组分为Zn_1-xMn_xO(x=0.001,0.005,0.007,0.01)的Mn掺杂的ZnO基稀磁半导体材料,并研究了在大气气氛下经过不同温度退火后样品的结构和磁性的变化.结果表明：样品在600℃的大气条件下退火后, 仍为单一的六方纤锌矿结构的ZnO颗粒材料;当样品经过800℃退火后,Mn掺杂量为0.007,0.01的样品中除了ZnO纤锌矿结构外还观察到ZnMnO₃第二相的存在.磁性测量表明,大气条件下600℃退火后的样品,呈现出室温铁磁性;而800℃退火后的样品,其室温铁磁性显著减弱,并表现为明显的顺磁性.结合对样品的光致发光谱的分析,认为合成样品的室温铁磁性是由于Mn离子对ZnO中的Zn离子的替代形成的. 关键词： ZnO 掺杂 稀磁半导体 铁磁性     

退火温度对N+注入ZnO:Mn薄膜结构及室温铁磁性的影响

采用射频磁控溅射法在石英玻璃衬底上制备了ZnO:Mn薄膜, 结合N⁺ 注入获得Mn-N共掺ZnO薄膜, 进而研究了退火温度对其结构及室温铁磁性的影响. 结果表明, 退火后ZnO:(Mn, N) 薄膜中Mn²⁺和N^3-均处于ZnO晶格位, 没有杂质相生成. 退火温度的升高 有助于修复N⁺注入引起的晶格损伤, 同时也会让N逸出薄膜, 导致受主(N_O)浓度降低. 室温铁磁性存在于ZnO:(Mn, N)薄膜中, 其强弱受N_O浓度的影响, 铁磁性起源可采用束缚磁极化子模型进行解释.     

Spin-fluctuation mediated high-temperature ferromagnetism in Si:Mn dilute magnetic semiconductors

We discuss a possible route to explain high-temperature ferromagnetism in Si:Mn dilute magnetic semiconductors. We argue that most Mn atoms are segregated within nanometer-sized regions of magnetic precipitate and form the alloy, or compound, MnSi_{2 -z} with z ≈ (0.25?\div0.30), whereas a small minority of Mn atoms forms ?ngstr?m-sized magnetic defects embedded in the host. Assuming that MnSi_{2 -z} is a weak itinerant ferromagnet which supports sizable spin fluctuations (paramagnons) far above the intrinsic Curie temperature, we show that the Stoner enhancement of the exchange interaction between the local magnetic moments of the defects occurs. As a result, a significant increase of the temperature of global ferromagnetic order in the system is achieved. We develop a phenomenological approach, to qualitatively describe this effect.